Information card for entry 4300133

Structure parameters

• Chemical name: [Mo2(??S)2(S2C2Me2)4](PPh4)2(2DMF)
• Formula: C70 H78 Mo2 N2 O2 P2 S10
• Calculated formula: C70 H78 Mo2 N2 O2 P2 S10
• SMILES: C1(S[Mo]23(SC=1C)(SC(C)=C(S2)C)S[Mo]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)S3)C.c1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.N(C=O)(C)C.c1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.N(C=O)(C)C
• Title of publication: Synthesis and Structures of Bis(dithiolene)molybdenum Complexes Related to the Active Sites of the DMSO Reductase Enzyme Family
• Authors of publication: Booyong S. Lim; James P. Donahue; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 263 - 273
• a: 14.962 ± 0.0003 Å
• b: 16.004 ± 0.0003 Å
• c: 15.915 Å
• α: 90°
• β: 107.942 ± 0.001°
• γ: 90°
• Cell volume: 3625.55 ± 0.1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• 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: 0.0875
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.0588
• Goodness-of-fit parameter for all reflections: 1.029
• Goodness-of-fit parameter for significantly intense reflections: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No