Information card for entry 2002990

Structure parameters

• Chemical name: 2-methyl-5-nitroaniline
• Formula: C7 H8 N2 O2
• Calculated formula: C7 H8 N2 O2
• SMILES: c1(c(ccc(c1)N(=O)=O)C)N
• Title of publication: Experimental evidence for the amino-group non-planarity in nitroanilines: neutron diffraction study of 2-methyl-5-nitroaniline at 100 K
• Authors of publication: Ellena, Javier; Goeta, Andrés E.; Howard, Judith A. K.; Wilson, Chick C.; Autino, Juan C.; Punte, Graciela
• Journal of publication: Acta Crystallographica, Section B: Structural Science
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 209 - 215
• a: 9.369 ± 0.002 Å
• b: 5.563 ± 0.001 Å
• c: 13.626 ± 0.003 Å
• α: 90°
• β: 92.36 ± 0.03°
• γ: 90°
• Cell volume: 709.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0669
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections: 0.1544
• Weighted residual factors for significantly intense reflections: 0.1544
• Goodness-of-fit parameter for all reflections: 1.137
• Goodness-of-fit parameter for significantly intense reflections: 1.137
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No