Information card for entry 2011777

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: three triclinic examples with <i>Z</i>' = 2 or 4
• Authors of publication: Cannon, Debbie; Glidewell, Christopher; Low, John N.; Quesada, Antonio; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: 216 - 221
• a: 7.3814 ± 0.0002 Å
• b: 8.2085 ± 0.0003 Å
• c: 23.5355 ± 0.0009 Å
• α: 87.931 ± 0.0013°
• β: 89.888 ± 0.0012°
• γ: 88.371 ± 0.002°
• Cell volume: 1424.51 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.14
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes