Information card for entry 2007253

Structure parameters

• Formula: C7 H7 Cl N2 O2
• Calculated formula: C7 H7 Cl N2 O2
• SMILES: Clc1ccc(N(N(=O)=O)C)cc1
• Title of publication: 4-Chloro-<i>N</i>-methyl-<i>N</i>-nitroaniline
• Authors of publication: Ejsmont, Krzysztof; Kyzioł, Janusz; Daszkiewicz, Zdzisław; Bujak, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 672 - 674
• a: 6.081 ± 0.001 Å
• b: 6.957 ± 0.001 Å
• c: 19.707 ± 0.004 Å
• α: 90°
• β: 95.46 ± 0.03°
• γ: 90°
• Cell volume: 829.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0845
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections: 0.2322
• Weighted residual factors for significantly intense reflections: 0.2044
• Goodness-of-fit parameter for all reflections: 1.106
• Goodness-of-fit parameter for significantly intense reflections: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No