Information card for entry 4501323

Structure parameters

• Formula: C13 H13 N3 O6
• Calculated formula: C13 H13 N3 O6
• SMILES: C(=O)(c1cccc(C(=O)O)n1)O.C(=O)(c1ccncc1)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: 13.5546 ± 0.0007 Å
• b: 5.0299 ± 0.0002 Å
• c: 20.115 ± 0.0009 Å
• α: 90°
• β: 101.635 ± 0.003°
• γ: 90°
• Cell volume: 1343.23 ± 0.11 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: 0.0766
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No