Information card for entry 2017338

Structure parameters

• Chemical name: 2-methyl-6-nitroaniline
• Formula: C7 H8 N2 O2
• Calculated formula: C7 H8 N2 O2
• SMILES: c1(c(cccc1N(=O)=O)C)N
• Title of publication: A new polymorph of 2-methyl-6-nitroaniline
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o539 - o542
• a: 8.9267 ± 0.0005 Å
• b: 11.1863 ± 0.0006 Å
• c: 14.6796 ± 0.0004 Å
• α: 90°
• β: 104.788 ± 0.003°
• γ: 90°
• Cell volume: 1417.3 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0766
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes