Information card for entry 2213646

Structure parameters

• Chemical name: 1-(3,4-dichlorophenyl)ethanone
• Formula: C8 H6 Cl2 O
• Calculated formula: C8 H6 Cl2 O
• SMILES: Clc1ccc(cc1Cl)C(=O)C
• Title of publication: 3,4-Dichlorohypnone
• Authors of publication: Huan-Mei Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2812 - o2812
• a: 7.2878 ± 0.0015 Å
• b: 10.597 ± 0.002 Å
• c: 10.61 ± 0.002 Å
• α: 90°
• β: 102.717 ± 0.003°
• γ: 90°
• Cell volume: 799.3 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes