Information card for entry 4300130

Structure parameters

• Chemical name: [Mo(OC6H3-2,6-Pri2)(S2C2Me2)2](Et4N)
• Formula: C28 H49 Mo N O S4
• Calculated formula: C28 H49 Mo N O S4
• SMILES: [Mo]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)Oc1c(cccc1C(C)C)C(C)C.[N+](CC)(CC)(CC)CC
• 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: 18.334 ± 0.002 Å
• b: 19.919 ± 0.003 Å
• c: 17.809 ± 0.002 Å
• α: 90°
• β: 90.099 ± 0.003°
• γ: 90°
• Cell volume: 6503.7 ± 1.4 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: 0.1097
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections: 0.1539
• Weighted residual factors for significantly intense reflections: 0.1372
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No