Information card for entry 2100154

Structure parameters

• Formula: C6 H5 F O
• Calculated formula: C6 H5 F O
• SMILES: Oc1c(F)cccc1
• 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: 5.7168 ± 0.0007 Å
• b: 9.9997 ± 0.0019 Å
• c: 17.868 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1021.4 ± 0.3 ų
• Cell temperature: 403 K
• Ambient diffraction temperature: 403 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: 0.121
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections: 0.2506
• Weighted residual factors for significantly intense reflections: 0.2201
• Weighted residual factors for all reflections included in the refinement: 0.2506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9365
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No