Information card for entry 2019731

Structure parameters

• Chemical name: 4-Chloro-3-nitroaniline
• Formula: C6 H5 Cl N2 O2
• Calculated formula: C6 H5 Cl N2 O2
• SMILES: Clc1c(cc(cc1)N)N(=O)=O
• Title of publication: High- and low-temperature phases in isostructural 4-chloro-3-nitroaniline and 4-iodo-3-nitroaniline
• Authors of publication: Fábry, Jan; Dušek, Michal; Vaněk, Přemysl; Rafalovskyi, Iegor; Hlinka, Jiří; Urban, Jiří
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• a: 12.726 ± 0.0004 Å
• b: 7.9721 ± 0.0002 Å
• c: 15.0098 ± 0.0004 Å
• α: 90°
• β: 110.352 ± 0.003°
• γ: 90°
• Cell volume: 1427.73 ± 0.07 ų
• Cell temperature: 120 ± 0.14 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.94
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes