Information card for entry 2228969

Structure parameters

• Chemical name: 2,2-Dichloro-1-(4-methylphenyl)ethanone
• Formula: C9 H8 Cl2 O
• Calculated formula: C9 H8 Cl2 O
• SMILES: ClC(Cl)C(=O)c1ccc(cc1)C
• Title of publication: 2,2-Dichloro-1-(4-methylphenyl)ethanone
• Authors of publication: Wang, Ping-An; Gao, Jun-Ping; Liu, Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o337
• a: 6.65 ± 0.005 Å
• b: 9.959 ± 0.007 Å
• c: 14.475 ± 0.011 Å
• α: 90°
• β: 92.921 ± 0.009°
• γ: 90°
• Cell volume: 957.4 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1142
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes