Information card for entry 2100153

Structure parameters

• Formula: C6 H5 F O
• Calculated formula: C6 H5 F 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: 17.1336 ± 0.001 Å
• b: 8.2766 ± 0.0005 Å
• c: 11.4975 ± 0.0007 Å
• α: 90°
• β: 100.234 ± 0.002°
• γ: 90°
• Cell volume: 1604.5 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections: 0.1107
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0751
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes