Information card for entry 7220580

Structure parameters

• Formula: C2 Cl2 F N S
• Calculated formula: C2 Cl2 F N S
• SMILES: ClC(Cl)(SC#N)F
• Title of publication: The structure of chloromethyl thiocyanate, CH2ClSCN, in gas and crystalline phases.
• Authors of publication: Berrueta Martínez, Y; Rodríguez Pirani, L S; Erben, M. F.; Reuter, C. G.; Vishnevskiy, Y. V.; Stammler, H. G.; Mitzel, N. W.; Della Védova, C O
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 15805 - 15812
• a: 5.9327 ± 0.0001 Å
• b: 8.3874 ± 0.0001 Å
• c: 11.5697 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 575.707 ± 0.013 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0234
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No