Information card for entry 4505287

Structure parameters

• Common name: Supramolecular complex between cyananilic acid, 2,2'-bipyrimidine and water
• Formula: C16 H12 N6 O6
• Calculated formula: C16 H12 N6 O6
• SMILES: c1(nccc[nH+]1)c1nccc[nH+]1.C1(=O)C(C#N)=C([O-])C(=O)C(=C1[O-])C#N.O.O
• Title of publication: Supramolecular Grid and Layer Architectures. Hydrogen Bonds and Halogen−Halogen Interactions Influenced by Bromo-, Chloro-, and Cyano-Substituted Anilic Acids
• Authors of publication: Zaman, Md. Badruz; Udachin, Konstantin A.; Ripmeester, John A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 585
• a: 7.0936 ± 0.0007 Å
• b: 8.5462 ± 0.0008 Å
• c: 14.1966 ± 0.0014 Å
• α: 90°
• β: 109.147 ± 0.001°
• γ: 90°
• Cell volume: 813.03 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No