Information card for entry 1505191

Structure parameters

• Formula: C26 H20 N4 O2
• Calculated formula: C26 H20 N4 O2
• SMILES: n1ccc(cc1)/C=C/c1ccncc1.Oc1cc(ccc1)C#N.N#Cc1cc(O)ccc1
• 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: 16.5421 ± 0.0017 Å
• b: 7.5056 ± 0.0008 Å
• c: 18.709 ± 0.002 Å
• α: 90°
• β: 106.763 ± 0.002°
• γ: 90°
• Cell volume: 2224.2 ± 0.4 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: 0.0593
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No