Fabbiani, Francesca P. A.

[["dc.bibliographiccitation.firstpage","O1215"],["dc.bibliographiccitation.journal","ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE"],["dc.bibliographiccitation.lastpage","U1449"],["dc.bibliographiccitation.volume","64"],["dc.contributor.author","Johnston, Andrea"],["dc.contributor.author","Florence, Alastair J."],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Shankland, Kenneth"],["dc.contributor.author","Bedford, Colin T."],["dc.contributor.author","Bardin, Julie"],["dc.date.accessioned","2018-11-07T11:13:07Z"],["dc.date.available","2018-11-07T11:13:07Z"],["dc.date.issued","2008"],["dc.description.abstract","Cytenamide forms a 1:1 solvate with trifluoroacetic acid (systematic name: 5H-dibenzo[a, d] cycloheptatriene-5-carboxamide trifluoroacetic acid solvate), C(16)H(13)NO center dot C(2)HF(3)O(2). The compound crystallizes with one molecule of cytenamide and one of trifluoroacetic acid in the asymmetric unit; these are linked by O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds to form an R(2)(2)(8) motif. The trifluoromethyl group of the solvent molecule displays rotational disorder over two sites, with site-occupancy factors of 0.964 (4) and 0.036 (4)."],["dc.identifier.doi","10.1107/S1600536808016577"],["dc.identifier.isi","000257167600126"],["dc.identifier.pmid","21202853"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/7668"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/53817"],["dc.notes.intern","Merged from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Wiley-blackwell"],["dc.relation.issn","1600-5368"],["dc.rights","Goescholar"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.title","Cytenamide trifluoroacetic acid solvate"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","O1345"],["dc.bibliographiccitation.journal","ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE"],["dc.bibliographiccitation.lastpage","U2649"],["dc.bibliographiccitation.volume","64"],["dc.contributor.author","Johnston, Andrea"],["dc.contributor.author","Florence, Alastair J."],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Shankland, Kenneth"],["dc.contributor.author","Bedford, Colin T."],["dc.date.accessioned","2018-11-07T11:13:06Z"],["dc.date.available","2018-11-07T11:13:06Z"],["dc.date.issued","2008"],["dc.description.abstract","In the crystal structure of the title compound [systematic name: 5H-dibenzo[a,d]cycloheptatriene-5-carboxamide-1,4dioxane(2/1)], 2C(16)H(13)NO center dot C(4)H(8)O(2), the cytenamide molecules form a hydrogen-bonded R(2)(2)(8) dimer. The solvent molecule is located between two adjacent cytenamide dimers and forms N-H center dot center dot center dot O hydrogen bonds with one cytenamide molecule from each dimer."],["dc.identifier.doi","10.1107/S1600536808018709"],["dc.identifier.isi","000257167600241"],["dc.identifier.pmid","21202967"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/7669"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/53814"],["dc.notes.intern","Merged from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Wiley-blackwell"],["dc.relation.issn","1600-5368"],["dc.rights","Goescholar"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.title","Cytenamide-1,4-dioxane(2/1)"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","309"],["dc.bibliographiccitation.journal","Acta Crystallographica Section A Foundations and Advances"],["dc.bibliographiccitation.lastpage","316"],["dc.bibliographiccitation.volume","70"],["dc.contributor.author","Luebben, Jens"],["dc.contributor.author","Volkmann, Christian"],["dc.contributor.author","Grabowsky, Simon"],["dc.contributor.author","Edwards, Alison"],["dc.contributor.author","Morgenroth, Wolfgang"],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Sheldrick, George M."],["dc.contributor.author","Dittrich, Birger"],["dc.date.accessioned","2018-11-07T09:37:55Z"],["dc.date.available","2018-11-07T09:37:55Z"],["dc.date.issued","2014"],["dc.description.abstract","The temperature dependence of H-U-iso in N-acetyl-L-4-hydroxyproline mono-hydrate is investigated. Imposing a constant temperature-independent multiplier of 1.2 or 1.5 for the riding hydrogen model is found to be inaccurate, and severely underestimates H-U-iso below 100 K. Neutron diffraction data at temperatures of 9, 150, 200 and 250 K provide benchmark results for this study. X-ray diffraction data to high resolution, collected at temperatures of 9, 30, 50, 75, 100, 150, 200 and 250 K (synchrotron and home source), reproduce neutron results only when evaluated by aspherical-atom refinement models, since these take into account bonding and lone-pair electron density; both invariom and Hirshfeld-atom refinement models enable a more precise determination of the magnitude of H-atom displacements than independent-atom model refinements. Experimental efforts are complemented by computing displacement parameters following the TLS+ONIOM approach. A satisfactory agreement between all approaches is found."],["dc.description.sponsorship","Australian Research Council [DP110105347]"],["dc.identifier.doi","10.1107/S2053273314010626"],["dc.identifier.isi","000341686000001"],["dc.identifier.pmid","25970187"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/12141"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/32952"],["dc.notes.intern","Merged from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.relation.issn","1600-5724"],["dc.relation.issn","0108-7673"],["dc.rights","Goescholar"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.title","On the temperature dependence of H-U-iso in the riding hydrogen model"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","2"],["dc.bibliographiccitation.issue","1"],["dc.bibliographiccitation.journal","Crystals"],["dc.bibliographiccitation.volume","6"],["dc.contributor.author","Saouane, Sofiane"],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.date.accessioned","2018-11-07T10:21:05Z"],["dc.date.available","2018-11-07T10:21:05Z"],["dc.date.issued","2016"],["dc.description.abstract","This paper reports a new packing type of -cyclodextrin inclusion complexes, obtained here with succinic acid under low-temperature crystallization conditions. The structure of the 1:1 complex is characterized by heavy disorder of the guest, the solvent, and part of the host. The crystal packing belongs to the known channel-type structure; the basic structural unit is composed of cyclodextrin trimers, as opposed to the known isolated molecular or dimeric constructs, packed along the c-axis. Each trimer is made of crystallographically independent molecules assembled in a stacked vase-like cluster. A multi-temperature single-crystal X-ray diffraction analysis reveals the presence of dynamic disorder."],["dc.description.sponsorship","German Science Foundation (DFG) [FA 946/1-1]"],["dc.identifier.doi","10.3390/cryst6010002"],["dc.identifier.isi","000369512000001"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/12780"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/42023"],["dc.notes.intern","Merged from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Mdpi Ag"],["dc.relation.issn","2073-4352"],["dc.rights","CC BY 4.0"],["dc.rights.uri","https://creativecommons.org/licenses/by/4.0/"],["dc.title","Structural Elucidation of alpha-Cyclodextrin-Succinic Acid Pseudo Dodecahydrate: Expanding the Packing Types of alpha-Cyclodextrin Inclusion Complexes"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.artnumber","7793"],["dc.bibliographiccitation.journal","Nature Communications"],["dc.bibliographiccitation.volume","6"],["dc.contributor.author","Neumann, M. A."],["dc.contributor.author","de Streek, J. van"],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Hidber, P."],["dc.contributor.author","Grassmann, O."],["dc.date.accessioned","2018-11-07T09:55:04Z"],["dc.date.available","2018-11-07T09:55:04Z"],["dc.date.issued","2015"],["dc.description.abstract","Organic molecules, such as pharmaceuticals, agro-chemicals and pigments, frequently form several crystal polymorphs with different physicochemical properties. Finding polymorphs has long been a purely experimental game of trial-and-error. Here we utilize in silico polymorph screening in combination with rationally planned crystallization experiments to study the polymorphism of the pharmaceutical compound Dalcetrapib, with 10 torsional degrees of freedom one of the most flexible molecules ever studied computationally. The experimental crystal polymorphs are found at the bottom of the calculated lattice energy landscape, and two predicted structures are identified as candidates for a missing, thermodynamically more stable polymorph. Pressure-dependent stability calculations suggested high pressure as a means to bring these polymorphs into existence. Subsequently, one of them could indeed be crystallized in the 0.02 to 0.50 GPa pressure range and was found to be metastable at ambient pressure, effectively derisking the appearance of a more stable polymorph during late-stage development of Dalcetrapib."],["dc.description.sponsorship","DFG, Emmy Noether project [FA 9649/1-1]; Villum Foundation [VKR023111]"],["dc.identifier.doi","10.1038/ncomms8793"],["dc.identifier.isi","000358860000001"],["dc.identifier.pmid","26198974"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/13573"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/36673"],["dc.notes.intern","Merged from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Nature Publishing Group"],["dc.relation.issn","2041-1723"],["dc.rights","CC BY 4.0"],["dc.rights.uri","https://creativecommons.org/licenses/by/4.0/"],["dc.title","Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","1270"],["dc.bibliographiccitation.issue","3"],["dc.bibliographiccitation.journal","Chemical Science"],["dc.bibliographiccitation.lastpage","1280"],["dc.bibliographiccitation.volume","4"],["dc.contributor.author","Saouane, Sofiane"],["dc.contributor.author","Norman, Sarah E."],["dc.contributor.author","Hardacre, Christopher"],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.date.accessioned","2018-11-07T09:30:23Z"],["dc.date.available","2018-11-07T09:30:23Z"],["dc.date.issued","2013"],["dc.description.abstract","The solid-state polymorphism of the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate, [bmim][PF6], has been investigated via low-temperature and high-pressure crystallisation experiments. The samples have been characterised by single-crystal X-ray diffraction, optical microscopy and Raman spectroscopy. The solid-state phase behaviour of the compound is confirmed and clarified with respect to previous phase diagrams. The structures of the previously reported gamma-form, which essentially exhibits a G'T cation conformation, as well as those of the elusive beta- and alpha-forms, are reported. Crystals of the beta-phase are twinned and the structure is heavily disordered; the cation conformation in this form is predominantly TT, though significant contributions from other less frequently encountered conformers are also observed at low temperature and high pressure. The cation conformation in the alpha-form is GT; the presence of the G'T conformer at 193 K in this phase can be eliminated on cooling to 100 K. Whilst X-ray structural data are overall in good agreement with previous interpretations based on Raman and NMR studies, they also reveal a more subtle interplay of intermolecular interactions, which give rise to a wider range of conformers than previously considered."],["dc.identifier.doi","10.1039/c2sc21959j"],["dc.identifier.isi","000314474900051"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/10475"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/31293"],["dc.notes.intern","Merged from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Royal Soc Chemistry"],["dc.relation.issn","2041-6520"],["dc.relation.orgunit","Fakultät für Geowissenschaften und Geographie"],["dc.rights","Goescholar"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.title","Pinning down the solid-state polymorphism of the ionic liquid [bmim][PF6]"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","O2354"],["dc.bibliographiccitation.journal","ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE"],["dc.bibliographiccitation.lastpage","U2506"],["dc.bibliographiccitation.volume","64"],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Dittrich, Birger"],["dc.date.accessioned","2018-11-07T11:08:15Z"],["dc.date.available","2018-11-07T11:08:15Z"],["dc.date.issued","2008"],["dc.description.abstract","The structure of the title compound, C(17)H(18)FN(3)O(3)center dot(6)H(2)O, has been redetermined at 120 K. An invariom refinement, a structural refinement using aspherical scattering factors from theoretically predicted multipole population parameters, yields accurate geometry and anisotropic displacement parameters, including hydrogen-bonding parameters. All potential hydrogen-bond donors and acceptors are involved in hydrogen bonding, forming an intricate three-dimensional network of N-H center dot center dot center dot O and O-H center dot center dot center dot O bonds."],["dc.description.sponsorship","Alexander von Humboldt Foundation; Emmy Noether Fellowship [DI 921/3-1]"],["dc.identifier.doi","10.1107/S1600536808037409"],["dc.identifier.isi","000261302200224"],["dc.identifier.pmid","21581328"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/7665"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/52730"],["dc.notes.intern","Merged from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.publisher","Wiley-blackwell Publishing, Inc"],["dc.relation.issn","1600-5368"],["dc.rights","Goescholar"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.title","Redetermination and invariom refinement of 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-4-ium-1-yl)-1,4-dihydroquinoli ne-3-carboxylate hexahydrate at 120 K"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.status","published"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]

[["dc.bibliographiccitation.firstpage","O1175"],["dc.bibliographiccitation.journal","ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE"],["dc.bibliographiccitation.lastpage","U3062"],["dc.bibliographiccitation.volume","64"],["dc.contributor.author","Johnston, Andrea"],["dc.contributor.author","Florence, Alastair J."],["dc.contributor.author","Fabbiani, Francesca P. A."],["dc.contributor.author","Shankland, Kenneth"],["dc.contributor.author","Bedford, Colin T."],["dc.date.accessioned","2018-11-07T11:14:05Z"],["dc.date.available","2018-11-07T11:14:05Z"],["dc.date.issued","2008"],["dc.description.abstract","In the crystal structure of the title compound (systematic name: 5H-dibenzo[a,d]cycloheptatriene-5-carboxamide ethanoic acid solvate), C(16)H(13)NO center dot C(2)H(4)O(2), the cytenamide and solvent molecules form a hydrogen-bonded R(2)(2)(8) dimer motif, which is further connected to form a centrosymmetric double ring motif arrangement. The cycloheptene ring adopts a boat conformation and the dihedral angle between the least-squares planes through the two aromatic rings is 54.7 (2)degrees."],["dc.identifier.doi","10.1107/S160053680801550X"],["dc.identifier.isi","000256441200293"],["dc.identifier.pmid","21202682"],["dc.identifier.purl","https://resolver.sub.uni-goettingen.de/purl?gs-1/7667"],["dc.identifier.uri","https://resolver.sub.uni-goettingen.de/purl?gro-2/54045"],["dc.notes.intern","Merged from goescholar"],["dc.notes.status","zu prüfen"],["dc.notes.submitter","Najko"],["dc.relation.issn","1600-5368"],["dc.rights","Goescholar"],["dc.rights.uri","https://goescholar.uni-goettingen.de/licenses"],["dc.title","Cytenamide acetic acid solvate"],["dc.type","journal_article"],["dc.type.internalPublication","yes"],["dc.type.peerReviewed","yes"],["dc.type.version","published_version"],["dspace.entity.type","Publication"]]