Information card for entry 2237017

Structure parameters

• Chemical name: 1-(4-Bromophenyl)-2-(2-chlorophenoxy)ethanone
• Formula: C14 H10 Br Cl O2
• Calculated formula: C14 H10 Br Cl O2
• SMILES: Brc1ccc(C(=O)COc2c(Cl)cccc2)cc1
• Title of publication: 1-(4-Bromophenyl)-2-(2-chlorophenoxy)ethanone
• Authors of publication: Shenvi, Seema S.; Isloor, Arun M.; Gerber, Thomas; Hosten, Eric; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3478
• a: 15.2653 ± 0.0008 Å
• b: 4.5541 ± 0.0002 Å
• c: 23.7336 ± 0.0009 Å
• α: 90°
• β: 129.135 ± 0.002°
• γ: 90°
• Cell volume: 1279.8 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.2065
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes