Information card for entry 4318186

Structure parameters

• Formula: C12 H16 Mo O6 S4
• Calculated formula: C12 H16 Mo O6 S4
• SMILES: [Mo]12345678(SS(=O)(=O)OC)(SS(=O)(=O)OC)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 8.3226 ± 0.0013 Å
• b: 8.4736 ± 0.0011 Å
• c: 12.3821 ± 0.0015 Å
• α: 87.803 ± 0.011°
• β: 77.758 ± 0.011°
• γ: 86.383 ± 0.012°
• Cell volume: 851.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No