Information card for entry 2010594

Structure parameters

• Chemical name: 4-Chloro-N-(4-cyano-2-nitrophenyl)-3-nitrobenzamide
• Formula: C14 H7 Cl N4 O5
• Calculated formula: C14 H7 Cl N4 O5
• SMILES: Clc1c(N(=O)=O)cc(C(=O)Nc2ccc(C#N)cc2N(=O)=O)cc1
• Title of publication: 4-Chloro-<i>N</i>-(4-cyano-2-nitrophenyl)-3-nitrobenzamide
• Authors of publication: Cronin, Leroy; Adams, Dave A.; Nightingale, David J.; Clark, James H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 244 - 245
• a: 7.804 ± 0.013 Å
• b: 12.931 ± 0.006 Å
• c: 7.49 ± 0.04 Å
• α: 91.59 ± 0.16°
• β: 112.9 ± 0.2°
• γ: 88.12 ± 0.08°
• Cell volume: 696 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.145
• Weighted residual factors for significantly intense reflections: 0.115
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.092
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No