Information card for entry 2224560

Structure parameters

• Chemical name: (2<i>E</i>)-3-(4-Bromophenyl)-1-(3-chlorophenyl)prop-2-en-1-one
• Formula: C15 H10 Br Cl O
• Calculated formula: C15 H10 Br Cl O
• SMILES: Brc1ccc(cc1)/C=C/C(=O)c1cc(Cl)ccc1
• Title of publication: (2<i>E</i>)-3-(4-Bromophenyl)-1-(3-chlorophenyl)prop-2-en-1-one
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Narayana, B.; Veena, K.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o158
• a: 5.9197 ± 0.0008 Å
• b: 7.3391 ± 0.0011 Å
• c: 14.8171 ± 0.0017 Å
• α: 101.929 ± 0.011°
• β: 94.371 ± 0.01°
• γ: 93.299 ± 0.011°
• Cell volume: 626.22 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes