Information card for entry 2213216

Structure parameters

• Chemical name: 2,3-Dibromo-3-(4-chlorophenyl)-1-(2,4-dichloro-5-fluorophenyl)propan-1-one
• Formula: C15 H8 Br2 Cl3 F O
• Calculated formula: C15 H8 Br2 Cl3 F O
• SMILES: c1(ccc(cc1)[C@H]([C@H](C(=O)c1cc(c(cc1Cl)Cl)F)Br)Br)Cl.c1(ccc(cc1)[C@@H]([C@@H](C(=O)c1cc(c(cc1Cl)Cl)F)Br)Br)Cl
• Title of publication: 2,3-Dibromo-3-(4-chlorophenyl)-1-(2,4-dichloro-5-fluorophenyl)propan-1-one
• Authors of publication: V. Dhanasekaran; D. Gayathri; D. Velmurugan; K. Ravikumar; M. S. Karthikeyan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2493 - o2494
• a: 10.5292 ± 0.001 Å
• b: 10.5897 ± 0.001 Å
• c: 30.534 ± 0.003 Å
• α: 90°
• β: 91.111 ± 0.002°
• γ: 90°
• Cell volume: 3403.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0823
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes