Information card for entry 4300124

Structure parameters

• Chemical name: [Mo(CO)(S2C2Me2)2](Bu4N)
• Formula: C31 H53 Mo N O S5
• Calculated formula: C31 H53 Mo N O S5
• SMILES: [Mo]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)(Sc1ccccc1)C#[O].[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 9.5576 ± 0.0012 Å
• b: 19.684 ± 0.002 Å
• c: 19.248 ± 0.002 Å
• α: 90°
• β: 98.081 ± 0.007°
• γ: 90°
• Cell volume: 3585.2 ± 0.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.0982
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.0706
• Goodness-of-fit parameter for all reflections: 1.114
• Goodness-of-fit parameter for significantly intense reflections: 1.289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No