Information card for entry 2009057

Structure parameters

• Chemical name: 4,5-dichloro-2-nitroaniline
• Formula: C6 H4 Cl2 N2 O2
• Calculated formula: C6 H4 Cl2 N2 O2
• SMILES: c1(c(cc(c(c1)Cl)Cl)N(=O)=O)N
• Title of publication: 4,5-Dichloro-2-nitroaniline
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: IUC9900116
• a: 7.5729 ± 0.0002 Å
• b: 9.0936 ± 0.0002 Å
• c: 11.3877 ± 0.0003 Å
• α: 90°
• β: 96.193 ± 0.001°
• γ: 90°
• Cell volume: 779.64 ± 0.03 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections: 1.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No