Information card for entry 4501325

Structure parameters

• Formula: C13 H13 N3 O6
• Calculated formula: C13 H11 N3 O6
• SMILES: C(=O)(c1cccc(C(=O)O)n1)O.C(=O)(c1cccnc1)N.O
• Title of publication: Supramolecular Synthons and Hydrates in Stabilization of Multicomponent Crystals of Nicotinamide and Isonicotinamide with N-Containing Aromatic Dicarboxylic Acids
• Authors of publication: Das, Babulal; Baruah, Jubaraj B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5522
• a: 13.111 ± 0.003 Å
• b: 3.7622 ± 0.0008 Å
• c: 27.767 ± 0.006 Å
• α: 90°
• β: 92.905 ± 0.015°
• γ: 90°
• Cell volume: 1367.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.146
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2526
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No