Information card for entry 7246415

Structure parameters

• Common name: Phenyl Trifluorothioacetate
• Formula: C8 H5 F3 O S
• Calculated formula: C8 H5 F3 O S
• SMILES: S(C(=O)C(F)(F)F)c1ccccc1
• Title of publication: Spectroscopic and structural studies on phenyl and pentafluorophenyl trifluorothioacetate, and pentafluorophenyl trifluoroacetate, CF₃C(O)SC₆H₅, CF₃C(O)SC₆F₅ and CF₃C(O)OC₆F₅.
• 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: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 13
• Pages of publication: 9394 - 9403
• a: 8.0609 ± 0.0005 Å
• b: 5.4728 ± 0.0003 Å
• c: 19.87 ± 0.0012 Å
• α: 90°
• β: 96.277 ± 0.006°
• γ: 90°
• Cell volume: 871.32 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0626
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0419
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No