Information card for entry 8104671

Structure parameters

• Common name: 4-chloro-thiophenol
• Chemical name: 4-chloro-thiophenol
• Formula: C6 H5 Cl S
• Calculated formula: C6 H5 Cl S
• Title of publication: The crystal structure of 4-chloro-thiophenol, C6H5ClS
• Authors of publication: Manana, Pholani; Hosten, Eric C.; Betz, Richard
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 5
• Pages of publication: 1079 - 1081
• a: 5.7461 ± 0.0002 Å
• b: 9.7601 ± 0.0004 Å
• c: 5.7466 ± 0.0003 Å
• α: 90°
• β: 95.869 ± 0.002°
• γ: 90°
• Cell volume: 320.59 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No