Information card for entry 2224812

Structure parameters

• Chemical name: methyl 4-chloro-3,5-dinitrobenzoate
• Formula: C8 H5 Cl N2 O6
• Calculated formula: C8 H5 Cl N2 O6
• SMILES: Clc1c(N(=O)=O)cc(cc1N(=O)=O)C(=O)OC
• Title of publication: Methyl 4-chloro-3,5-dinitrobenzoate
• Authors of publication: Liu, Ya-Ling; Zou, Pei; Xie, Min-Hao; Wu, Hao; He, Yong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o62
• a: 4.8579 ± 0.001 Å
• b: 9.4438 ± 0.0019 Å
• c: 11.369 ± 0.002 Å
• α: 73.36 ± 0.03°
• β: 88.09 ± 0.03°
• γ: 87.47 ± 0.03°
• Cell volume: 499.13 ± 0.19 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0611
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes