Information card for entry 1505203

Structure parameters

• Formula: C18 H14 N4 O2
• Calculated formula: C18 H14 N4 O2
• SMILES: Oc1cc(O)ccc1.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: 9.171 ± 0.004 Å
• b: 9.941 ± 0.005 Å
• c: 10.265 ± 0.005 Å
• α: 95.674 ± 0.008°
• β: 94.987 ± 0.008°
• γ: 114.784 ± 0.008°
• Cell volume: 836.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No