Information card for entry 2012270

Structure parameters

• Chemical name: 4-Methyl-3-nitroaniline
• Formula: C7 H8 N2 O2
• Calculated formula: C7 H8 N2 O2
• SMILES: c1(N)cc(N(=O)=O)c(C)cc1
• Title of publication: Hydrogen bonding in <i>C</i>-methylated nitroanilines: a room-temperature monoclinic polymorph of 4-methyl-3-nitroaniline with <i>Z</i>' = 2
• Authors of publication: Zakaria, Choudhury M.; Low, John N.; Skakle, Janet M. S.; McWilliam, Susan A.; Wardell, James L.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1207 - 1208
• a: 8.2473 ± 0.0007 Å
• b: 7.5676 ± 0.0007 Å
• c: 23.7798 ± 0.0016 Å
• α: 90°
• β: 91.717 ± 0.005°
• γ: 90°
• Cell volume: 1483.5 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1336
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes