Information card for entry 4501322

Structure parameters

• Formula: C13 H11 N3 O5
• Calculated formula: C13 H11 N3 O5
• SMILES: C(=O)(c1cccnc1C(=O)[O-])O.C(=O)(c1cc[nH+]cc1)N
• 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: 8.0151 ± 0.0003 Å
• b: 8.2236 ± 0.0003 Å
• c: 10.1892 ± 0.0004 Å
• α: 97.859 ± 0.002°
• β: 111.1 ± 0.003°
• γ: 90.847 ± 0.003°
• Cell volume: 619.2 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No