Information card for entry 7059891

Structure parameters

• Common name: S-(tert-Butyl)trifluorothioacetate
• Formula: C6 H9 F3 O S
• Calculated formula: C6 H9 F3 O S
• Title of publication: Structure, conformational properties and matrix photochemistry of S-(tert-butyl)trifluorothioacetate CF3C(O)SC(CH3)3
• Authors of publication: Cayón, Vanina M.; Erben, Mauricio F.; Romano, Rosana M.; Stammler, Hans-Georg; Mitzel, Norbert W.; Della Védova, Carlos O.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 34
• Pages of publication: 14568 - 14577
• a: 12.34413 ± 0.00007 Å
• b: 11.6996 ± 0.00006 Å
• c: 11.73975 ± 0.00009 Å
• α: 90°
• β: 95.4183 ± 0.0006°
• γ: 90°
• Cell volume: 1687.9 ± 0.018 ų
• Cell temperature: 94 ± 0.2 K
• Ambient diffraction temperature: 94 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for all reflections included in the refinement: 0.022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.506
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No