Information card for entry 4300129

Structure parameters

• Chemical name: [Mo(CO)(SeC6H2-2,4,6-Pri3)(S2C2Me2)2](Et4N)
• Formula: C32 H55 Mo N O S4 Se
• Calculated formula: C32 H55 Mo N O S4 Se
• SMILES: [Mo]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)([Se]c1c(cc(cc1C(C)C)C(C)C)C(C)C)C#[O].[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: 25.5665 ± 0.0007 Å
• b: 16.8041 ± 0.0005 Å
• c: 17.1866 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7383.7 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.069
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No