Information card for entry 2312626

Structure parameters

• Chemical name: Thiophosgene
• Formula: C Cl2 S
• Calculated formula: C Cl2.0001 S0.9999
• Title of publication: A comprehensive characterization of thiophosgene in the solid state
• Authors of publication: Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 5
• Pages of publication: 495 - 503
• a: 6.0132 ± 0.0006 Å
• b: 6.0132 ± 0.0006 Å
• c: 6.513 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 203.95 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No