Information card for entry 4501324

Structure parameters

• Formula: C17 H16 N6 O6
• Calculated formula: C17 H16 N6 O6
• SMILES: C(=O)(c1cc(C(=O)O)n[nH]1)O.C(=O)(c1ccncc1)N.C(=O)(c1ccncc1)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: 13.8752 ± 0.0005 Å
• b: 7.1838 ± 0.0003 Å
• c: 17.8301 ± 0.0008 Å
• α: 90°
• β: 99.906 ± 0.003°
• γ: 90°
• Cell volume: 1750.75 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No