Information card for entry 2223950

Structure parameters

• Chemical name: (<i>E</i>)-3-(Biphenyl-4-yl)-1-(3-bromophenyl)prop-2-en-1-one
• Formula: C21 H15 Br O
• Calculated formula: C21 H15 Br O
• SMILES: c1ccc(cc1)c1ccc(cc1)/C=C/C(=O)c1cc(ccc1)Br
• Title of publication: (<i>E</i>)-3-(Biphenyl-4-yl)-1-(3-bromophenyl)prop-2-en-1-one
• Authors of publication: Dutkiewicz, Grzegorz; Chidan Kumar, C. S.; Yathirajan, H. S.; Narayana, B.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2856 - o2857
• a: 6.092 ± 0.001 Å
• b: 7.295 ± 0.001 Å
• c: 36.619 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1627.4 ± 0.4 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes