Information card for entry 1505194

Structure parameters

• Formula: C24 H18 N4 O2
• Calculated formula: C24 H18 N4 O2
• SMILES: Oc1ccc(cc1)c1ccc(O)cc1.n1ccc(cc1)C#N.n1ccc(cc1)C#N
• 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: 12.7871 ± 0.0017 Å
• b: 7.2838 ± 0.0009 Å
• c: 44.445 ± 0.006 Å
• α: 90°
• β: 90.895 ± 0.003°
• γ: 90°
• Cell volume: 4139 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1655
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No