Information card for entry 1520159

Structure parameters

• Chemical name: 4-chloroaniline
• Formula: C6 H6 Cl N
• Calculated formula: C6 H6 Cl N
• SMILES: c1(ccc(Cl)cc1)N
• Title of publication: 4-Chloroaniline - C6H6ClN
• Authors of publication: Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 695
• a: 8.5936 ± 0.0002 Å
• b: 7.2391 ± 0.0002 Å
• c: 9.1897 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 571.69 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No