Information card for entry 2220234

Structure parameters

• Chemical name: 1-(3-Bromopropoxy)-4-chlorobenzene
• Formula: C8 H8 Br Cl O
• Calculated formula: C8 H8 Br Cl O
• SMILES: BrCCOc1ccc(Cl)cc1
• Title of publication: 1-(3-Bromopropoxy)-4-chlorobenzene
• Authors of publication: Yang, Wen-ge; Yao, Jin-feng; Zhao, Xiao-lei; Hu, Yong-hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2422
• a: 9.068 ± 0.0018 Å
• b: 9.781 ± 0.002 Å
• c: 10.238 ± 0.002 Å
• α: 90°
• β: 98.01 ± 0.03°
• γ: 90°
• Cell volume: 899.2 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1646
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes