Information card for entry 2100151

Structure parameters

• Formula: C6 H5 Cl O
• Calculated formula: C6 H5 Cl O
• SMILES: c1(ccc(cc1)Cl)O
• Title of publication: Structures of the monofluoro- and monochlorophenols at low temperature and high pressure
• Authors of publication: Oswald, Iain D. H.; Allan, David R.; Motherwell, W. D. Samuel; Parsons, Simon
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: 69 - 79
• a: 3.9724 ± 0.0005 Å
• b: 12.7328 ± 0.0017 Å
• c: 23.155 ± 0.003 Å
• α: 90°
• β: 94.126 ± 0.002°
• γ: 90°
• Cell volume: 1168.1 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.059
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.1102
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7469
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No