Information card for entry 2019591

Structure parameters

• Common name: 4-nitro-o-phenylenediamine
• Chemical name: 4-Nitrobenzene-1,2-diamine
• Formula: C6 H7 N3 O2
• Calculated formula: C6 H7 N3 O2
• SMILES: O=N(=O)c1cc(N)c(N)cc1
• Title of publication: Hydrogen bonding in 4-nitrobenzene-1,2-diamine and two hydrohalide salts
• Authors of publication: Geiger, David K.; Parsons, Dylan E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: 681 - 688
• a: 3.7492 ± 0.0006 Å
• b: 10.2864 ± 0.0019 Å
• c: 17.238 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 664.8 ± 0.2 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes