Information card for entry 4501326

Structure parameters

• Formula: C11 H12 N4 O6
• Calculated formula: C11 H10 N4 O6
• SMILES: C(=O)(c1cc(C(=O)O)[nH]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: 3.6888 ± 0.0005 Å
• b: 11.9356 ± 0.0013 Å
• c: 14.3954 ± 0.0015 Å
• α: 77.356 ± 0.007°
• β: 87.328 ± 0.007°
• γ: 87.862 ± 0.008°
• Cell volume: 617.52 ± 0.13 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: 0.077
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No