Information card for entry 2014253

Structure parameters

• Chemical name: 4-chloroacetophenone
• Formula: C8 H7 Cl O
• Calculated formula: C8 H7 Cl O
• SMILES: Clc1ccc(cc1)C(=O)C
• Title of publication: <i>p</i>-Chloro-, <i>p</i>-bromo- and two polymorphs of <i>p</i>-iodoacetophenone
• Authors of publication: Britton, Doyle; Brennessel, William W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o552 - o556
• a: 4.0079 ± 0.001 Å
• b: 9.366 ± 0.002 Å
• c: 19.787 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 742.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes