Information card for entry 1542462

Structure parameters

• Chemical name: 5-Chloro-1-phenylpentan-1-one
• Formula: C11 H13 Cl O
• Calculated formula: C11 H13 Cl O
• SMILES: ClCCCCC(=O)c1ccccc1
• Title of publication: 5-Chloro-1-phenylpentan-1-one
• Authors of publication: Bechmann, Nicole; Kniess, Torsten; Pietzsch, Jens; König, Jonas; Köckerling, Martin
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x160055
• a: 5.2434 ± 0.0004 Å
• b: 25.902 ± 0.002 Å
• c: 7.7027 ± 0.0006 Å
• α: 90°
• β: 104.756 ± 0.005°
• γ: 90°
• Cell volume: 1011.64 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes