Information card for entry 2204246

Structure parameters

• Chemical name: (E)-4,4,4-Trichloro-1-phenylbut-2-en-1-one
• Formula: C10 H7 Cl3 O
• Calculated formula: C10 H7 Cl3 O
• SMILES: O=C(c1ccccc1)/C=C/C(Cl)(Cl)Cl
• Title of publication: (<i>E</i>)-4,4,4-Trichloro-1-phenylbut-2-en-1-one
• Authors of publication: Zhang, Xing-Guo; Zhong, Ping; Hu, Mao-Lin; Wang, Dan-Yan; Lin, Dan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1465 - o1466
• a: 10.4802 ± 0.0007 Å
• b: 7.1166 ± 0.001 Å
• c: 14.6924 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1095.81 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.2277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes