Information card for entry 4300128

Structure parameters

• Chemical name: [Mo(SC6H2-2,4,6-Pri3)(S2C2Ph2)2](Et4N)
• Formula: C51 H63 Mo N S5
• Calculated formula: C51 H63 Mo N S5
• SMILES: [Mo]12(SC(=C(S1)c1ccccc1)c1ccccc1)(SC(=C(S2)c1ccccc1)c1ccccc1)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: 18.4054 ± 0.0018 Å
• b: 15.2554 ± 0.0012 Å
• c: 19.4653 ± 0.0016 Å
• α: 90°
• β: 113.314 ± 0.006°
• γ: 90°
• Cell volume: 5019.2 ± 0.8 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• 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: 0.0795
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No