Information card for entry 2014875

Structure parameters

• Chemical name: 2-Chloro-N-(2-nitrophenyl)nicotinamide
• Formula: C12 H8 Cl N3 O3
• Calculated formula: C12 H8 Cl N3 O3
• SMILES: Clc1ncccc1C(=O)Nc1c(N(=O)=O)cccc1
• 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: 6.9964 ± 0.0001 Å
• b: 22.4244 ± 0.0004 Å
• c: 7.2085 ± 0.0001 Å
• α: 90°
• β: 93.091 ± 0.0011°
• γ: 90°
• Cell volume: 1129.3 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes