Information card for entry 2011827

Structure parameters

• Chemical name: 2-Methyl-4-nitroaniline
• Formula: C7 H8 N2 O2
• Calculated formula: C7 H8 N2 O2
• SMILES: c1(c(cc(cc1)N(=O)=O)C)N
• Title of publication: Hydrogen bonding in <i>C</i>-methylated nitroanilines: the three-dimensional framework structure of 2-methyl-4-nitroaniline
• Authors of publication: Ferguson, George; Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 315 - 316
• a: 7.6113 ± 0.0005 Å
• b: 11.6304 ± 0.0007 Å
• c: 8.2286 ± 0.0005 Å
• α: 90°
• β: 94.05 ± 0.002°
• γ: 90°
• Cell volume: 726.6 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes