Information card for entry 2202732

Structure parameters

• Formula: C7 H4 Cl N O4
• Calculated formula: C7 H4 Cl N O4
• SMILES: Clc1c(N(=O)=O)cc(cc1)C(=O)O
• Title of publication: A redetermination of 4-chloro-3-nitrobenzoic acid
• Authors of publication: Hiroyuki Ishida; Takeo Fukunaga
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1984 - o1986
• a: 7.404 ± 0.003 Å
• b: 5.6695 ± 0.0009 Å
• c: 19.144 ± 0.003 Å
• α: 90°
• β: 100.42 ± 0.02°
• γ: 90°
• Cell volume: 790.4 ± 0.4 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 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: 0.049
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes