Information card for entry 2019592

Structure parameters

• Common name: 4-nitro-o-phenylenediamine hydrochloride
• Chemical name: 2-Amino-5-nitroanilinium chloride
• Formula: C6 H8 Cl N3 O2
• Calculated formula: C6 H8 Cl N3 O2
• SMILES: [Cl-].N(=O)(=O)c1cc([NH3+])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: 4.4743 ± 0.0011 Å
• b: 29.757 ± 0.007 Å
• c: 6.1706 ± 0.0015 Å
• α: 90°
• β: 97.774 ± 0.008°
• γ: 90°
• Cell volume: 814 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes