Information card for entry 2230483

Structure parameters

• Chemical name: 3-Nitrobenzene-1,2-diamine
• Formula: C6 H7 N3 O2
• Calculated formula: C6 H7 N3 O2
• SMILES: O=N(=O)c1c(N)c(N)ccc1
• Title of publication: 3-Nitrobenzene-1,2-diamine
• Authors of publication: Betz, Richard; Gerber, Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1359
• a: 13.2854 ± 0.0005 Å
• b: 3.7504 ± 0.0001 Å
• c: 16.3309 ± 0.0006 Å
• α: 90°
• β: 126.208 ± 0.002°
• γ: 90°
• Cell volume: 656.55 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes