Information card for entry 2014111

Structure parameters

• Common name: 4-Methyl-4'-bromo-chalcone
• Chemical name: 1-(4-Bromophenyl)-3-(4-methylphenyl)prop-2-en-1-one
• Formula: C16 H13 Br O
• Calculated formula: C16 H13 Br O
• SMILES: Brc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)C
• Title of publication: 1-(4-Bromophenyl)-3-(4-methylphenyl)prop-2-en-1-one
• Authors of publication: Wang, Lei; Zhang, Yong; Lu, Cheng-Rong; Zhang, De-Chun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o696 - o698
• a: 15.6 ± 0.003 Å
• b: 14.235 ± 0.003 Å
• c: 5.8621 ± 0.0011 Å
• α: 90°
• β: 92.029 ± 0.004°
• γ: 90°
• Cell volume: 1301 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No