Information card for entry 2212836

Structure parameters

• Chemical name: 4-Chloro-3,5-dinitrobenzoic acid
• Formula: C7 H3 Cl N2 O6
• Calculated formula: C7 H3 Cl N2 O6
• SMILES: Clc1c(N(=O)=O)cc(cc1N(=O)=O)C(=O)O
• Title of publication: 4-Chloro-3,5-dinitrobenzoic acid
• Authors of publication: Aziz-ur-Rehman; Helliwell, Madeleine; Ali, Saqib; Shahzadi, Saira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1743 - o1744
• a: 7.92 ± 0.0007 Å
• b: 11.1507 ± 0.001 Å
• c: 11.6802 ± 0.001 Å
• α: 111.335 ± 0.002°
• β: 100.217 ± 0.002°
• γ: 102.314 ± 0.001°
• Cell volume: 901.13 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes