Information card for entry 1505204

Structure parameters

• Formula: C30 H24 F4 N4 O4 S
• Calculated formula: C30 H24 F4 N4 O4 S
• SMILES: S(=O)(=O)(c1ccc(F)cc1)CC(O)(C)C(=O)Nc1cc(c(cc1)C#N)C(F)(F)F.n1ccc(cc1)/C=C/c1ccncc1
• Title of publication: Hierarchy of Supramolecular Synthons: Persistent Hydroxyl···Pyridine Hydrogen Bonds in Cocrystals That Contain a Cyano Acceptor
• Authors of publication: Bis, Joanna A.; Vishweshwar, Peddy; Weyna, David; Zaworotko, Michael J.
• Journal of publication: Molecular Pharmaceutics
• Year of publication: 2007
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 401
• a: 8.274 ± 0.003 Å
• b: 10.172 ± 0.003 Å
• c: 18.601 ± 0.007 Å
• α: 87.521 ± 0.007°
• β: 78.256 ± 0.006°
• γ: 71.067 ± 0.007°
• Cell volume: 1449.4 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No