Information card for entry 2224659

Structure parameters

• Chemical name: 4-Bromo-2-chloroaniline
• Formula: C6 H5 Br Cl N
• Calculated formula: C6 H5 Br Cl N
• SMILES: Brc1ccc(c(Cl)c1)N
• Title of publication: 4-Bromo-2-chloroaniline
• Authors of publication: Wei, Zan-Bin; Liu, Zhi-Hong; Ye, Jian-Liang; Zhang, Hong-Kui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o250
• a: 10.965 ± 0.004 Å
• b: 15.814 ± 0.006 Å
• c: 4.0232 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 697.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes