Information card for entry 1520424

Structure parameters

• Chemical name: 2-methyl-3-nitroaniline
• Formula: C7 H8 N2 O2
• Calculated formula: C7 H8 N2 O2
• SMILES: c1(c(c(ccc1)N(=O)=O)C)N
• Title of publication: 2-methyl-3-nitroaniline
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 632
• a: 3.8043 ± 0.0011 Å
• b: 12.987 ± 0.004 Å
• c: 14.401 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 711.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2282
• Residual factor for significantly intense reflections: 0.1223
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No