Information card for entry 1505193

Structure parameters

• Formula: C18 H14 N2 O
• Calculated formula: C18 H14 N2 O
• SMILES: Oc1cc(ccc1)C#N.n1ccc(c2ccccc2)cc1
• 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: 9.906 ± 0.012 Å
• b: 21.65 ± 0.03 Å
• c: 7.59 ± 0.009 Å
• α: 90°
• β: 112.14 ± 0.02°
• γ: 90°
• Cell volume: 1508 ± 3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No