Information card for entry 4318185

Structure parameters

• Formula: C10 H10 Mo O2 S3
• Calculated formula: C10 H10 Mo O2 S3
• SMILES: [Mo]123456789(SS(=O)(=O)S1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: Insertion of SO2 into the S-S Bond of Cp2MoS2 and Cp2MoS2O To Give Molybdocene Dithiosulfate and Bis(O-alkylthiosulfates)
• Authors of publication: Andrzej Z. Rys; Anne-Marie Lebuis; Alan Shaver; David N. Harpp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3653 - 3655
• a: 7.6782 ± 0.0006 Å
• b: 14.58 ± 0.003 Å
• c: 10.273 ± 0.001 Å
• α: 90°
• β: 92.04 ± 0.01°
• γ: 90°
• Cell volume: 1149.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No