Information card for entry 2211769

Structure parameters

• Chemical name: 1,5-dichloro-2,4-dinitrobenzene
• Formula: C6 H2 Cl2 N2 O4
• Calculated formula: C6 H2 Cl2 N2 O4
• SMILES: Clc1c(N(=O)=O)cc(N(=O)=O)c(Cl)c1
• Title of publication: 1,5-Dichloro-2,4-dinitrobenzene
• Authors of publication: Zhong-Hua Luo; Hong-Jun Zhu; Shui-Ping Deng; Hong-Sheng Jia; Shan Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o177 - o178
• a: 9.59 ± 0.0019 Å
• b: 6.586 ± 0.0013 Å
• c: 14.751 ± 0.003 Å
• α: 90°
• β: 106.86 ± 0.03°
• γ: 90°
• Cell volume: 891.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1062
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes