Information card for entry 4300122

Structure parameters

• Chemical name: [Mo(CO)(SePh)(S2C2Me2)2](Bu4N)
• Formula: C31 H53 Mo N O S4 Se
• Calculated formula: C31 H53 Mo N O S4 Se
• SMILES: [Mo]12([Se]c3ccccc3)(SC(=C(S1)C)C)(SC(=C(S2)C)C)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: 9.476 ± 0.003 Å
• b: 19.967 ± 0.004 Å
• c: 19.285 ± 0.006 Å
• α: 90°
• β: 97.75 ± 0.03°
• γ: 90°
• Cell volume: 3615.5 ± 1.8 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: 0.1314
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.0806
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No