Information card for entry 2014876

Structure parameters

• Chemical name: 2-Chloro-N-(3-nitrophenyl)nicotinamide monohydrate
• Formula: C12 H10 Cl N3 O4
• Calculated formula: C12 H10 Cl N3 O4
• SMILES: Clc1ncccc1C(=O)Nc1cc(N(=O)=O)ccc1.O
• Title of publication: Supramolecular structures of three isomeric 2-chloro-<i>N</i>-(nitrophenyl)nicotinamides
• Authors of publication: de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M. S. V.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o204 - o208
• a: 7.5607 ± 0.0004 Å
• b: 7.6518 ± 0.0003 Å
• c: 12.6775 ± 0.0005 Å
• α: 81.177 ± 0.003°
• β: 84.367 ± 0.002°
• γ: 61.172 ± 0.002°
• Cell volume: 634.69 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes