Information card for entry 2222776

Structure parameters

• Chemical name: (2<i>E</i>)-3-(3-Bromophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
• Formula: C15 H10 Br Cl O
• Calculated formula: C15 H10 Br Cl O
• SMILES: c1c(cccc1/C=C/C(=O)c1ccc(cc1)Cl)Br
• Title of publication: (2<i>E</i>)-3-(3-Bromophenyl)-1-(4-chlorophenyl)prop-2-en-1-one: a non-merohedral twin
• Authors of publication: Li, Hongqi; Kamath, K. Prakash; Narayana, B.; Yathirajan, H. S.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1915
• a: 14.7421 ± 0.001 Å
• b: 6.1024 ± 0.0004 Å
• c: 15.1874 ± 0.001 Å
• α: 90°
• β: 103.905 ± 0.002°
• γ: 90°
• Cell volume: 1326.25 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes