Information card for entry 2011776

Structure parameters

• Chemical name: 4,5-Dimethyl-2-nitroaniline
• Formula: C8 H10 N2 O2
• Calculated formula: C8 H10 N2 O2
• SMILES: c1(N)c(N(=O)=O)cc(C)c(C)c1
• 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: 7.1422 ± 0.0014 Å
• b: 7.4564 ± 0.0015 Å
• c: 17.044 ± 0.003 Å
• α: 81.43 ± 0.03°
• β: 89.27 ± 0.03°
• γ: 61.84 ± 0.03°
• Cell volume: 789.6 ± 0.4 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: 0.115
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes