Information card for entry 7129150

Structure parameters

• Formula: C6 H6 O S3
• Calculated formula: C6 H6 O S3
• Title of publication: Reduction induced S-nucleophilicity in mono-dithiolene molybdenum complexes - in situ generation of sulfonium ligands
• Authors of publication: Elvers, Benedict Josua; Krewald, Vera; Schulzke, Carola; Fischer, Christian
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 11.986 ± 0.002 Å
• b: 7.7681 ± 0.0016 Å
• c: 16.643 ± 0.003 Å
• α: 90°
• β: 100.66 ± 0.03°
• γ: 90°
• Cell volume: 1522.9 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• 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: 0.1177
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No