Information card for entry 2211267

Structure parameters

• Common name: 2,2',4'-Trichloroacetophenone
• Chemical name: Chloromethyl 2,4-dichlorophenyl ketone
• Formula: C8 H5 Cl3 O
• Calculated formula: C8 H5 Cl3 O
• SMILES: Clc1cc(Cl)c(cc1)C(=O)CCl
• Title of publication: 2,2',4'-Trichloroacetophenone
• Authors of publication: Kai-Huang Zou; Li-Xue Zhang; Kang Zhang; An-Jiang Zhang; Jian-Yu Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5549 - o5550
• a: 4.6665 ± 0.0005 Å
• b: 10.5576 ± 0.0011 Å
• c: 17.9978 ± 0.0018 Å
• α: 90°
• β: 92.299 ± 0.002°
• γ: 90°
• Cell volume: 885.98 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0626
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes