Information card for entry 2212265

Structure parameters

• Chemical name: 3-(Biphenyl-4-yl)-2,3-dibromo-1-(2,4-dichlorophenyl)propan-1-one
• Formula: C21 H14 Br2 Cl2 O
• Calculated formula: C21 H14 Br2 Cl2 O
• SMILES: Br[C@H](C(=O)c1c(Cl)cc(Cl)cc1)[C@@H](Br)c1ccc(cc1)c1ccccc1.Br[C@@H](C(=O)c1c(Cl)cc(Cl)cc1)[C@H](Br)c1ccc(cc1)c1ccccc1
• Title of publication: 3-(Biphenyl-4-yl)-2,3-dibromo-1-(2,4-dichlorophenyl)propan-1-one
• Authors of publication: Yathirajan, H. S.; Mayekar, A. N.; Narayana, B.; Sarojini, B. K.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o827 - o828
• a: 18.1156 ± 0.0009 Å
• b: 11.1847 ± 0.0005 Å
• c: 9.984 ± 0.0005 Å
• α: 90°
• β: 100.762 ± 0.004°
• γ: 90°
• Cell volume: 1987.35 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes