Information card for entry 4300127

Structure parameters

• Chemical name: [Mo(SC6H2-2,4,6-Pri3)(S2C2Me2)2](Et4N)
• Formula: C31 H55 Mo N S5
• Calculated formula: C31 H55 Mo N S5
• SMILES: [Mo]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)Sc1c(cc(cc1C(C)C)C(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: 35.3419 ± 0.0002 Å
• b: 15.3984 ± 0.0003 Å
• c: 15.1147 ± 0.0002 Å
• α: 90°
• β: 113.582 ± 0.001°
• γ: 90°
• Cell volume: 7538.62 ± 0.19 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for all reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.0711
• Goodness-of-fit parameter for all reflections: 1.074
• Goodness-of-fit parameter for significantly intense reflections: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No