Information card for entry 2217700

Structure parameters

• Chemical name: 2,4-Dichloro-6-nitrobenzoic acid
• Formula: C7 H3 Cl2 N O4
• Calculated formula: C7 H3 Cl2 N O4
• SMILES: Clc1cc(Cl)c(c(N(=O)=O)c1)C(=O)O
• Title of publication: 2,4-Dichloro-6-nitrobenzoic acid
• Authors of publication: Liu, Hai-Lian; Du, Zhi-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o536 - o536
• a: 4.693 ± 0.0007 Å
• b: 7.559 ± 0.0011 Å
• c: 13.0721 ± 0.0019 Å
• α: 97.12 ± 0.002°
• β: 95.267 ± 0.002°
• γ: 100.631 ± 0.002°
• Cell volume: 449.11 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes