Information card for entry 1505202

Structure parameters

• Formula: C24 H18 N6 O3
• Calculated formula: C24 H18 N6 O3
• SMILES: Oc1cc(O)cc(O)c1.n1ccc(cc1)C#N.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: 7.889 ± 0.003 Å
• b: 8.156 ± 0.003 Å
• c: 19.673 ± 0.007 Å
• α: 83.866 ± 0.007°
• β: 85.627 ± 0.006°
• γ: 63.512 ± 0.005°
• Cell volume: 1125.9 ± 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: 0.1106
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No