Information card for entry 2209312

Structure parameters

• Chemical name: 3-(4-bromophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
• Formula: C15 H10 Br Cl O
• Calculated formula: C15 H10 Br Cl O
• SMILES: Brc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
• Title of publication: 3-(4-Bromophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
• Authors of publication: Shea-Lin Ng; Ibrahim Abdul Razak; Hoong-Kun Fun; Venkataraya Shettigar; P. S. Patil; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2175 - o2177
• a: 15.4427 ± 0.0002 Å
• b: 13.9304 ± 0.0002 Å
• c: 5.8527 ± 0.0001 Å
• α: 90°
• β: 91.962 ± 0.001°
• γ: 90°
• Cell volume: 1258.31 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 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: 0.0819
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes