Information card for entry 4306622

Structure parameters

• Chemical name: mu-oxo-mu-sulfido-{2,6-bis(2,2-diphenyl-2- thioethyl)pyridinato}{2-(2,2-diphenyl-2-thioethyl) -6-(2,2-diphenyl-2-oxoethyl)pyridinato}dimolybdenum(IV)
• Formula: C70 H60 Mo2 N4 O2 S4
• Calculated formula: C70 H60 Mo2 N4 O2 S4
• SMILES: c12cccc3CC(c4ccccc4)(c4ccccc4)S[Mo]45([n]23)(O[Mo]352(S4)[n]4c(cccc4CC(c4ccccc4)(c4ccccc4)O3)CC(c3ccccc3)(c3ccccc3)S2)SC(C1)(c1ccccc1)c1ccccc1.C(#N)C.C(#N)C
• Title of publication: A Novel Ligand Modification and Diamond-core Molybdenum(IV) 2,6-Bis(2,2-diphenyl-2-thioethyl)pyridinate(2-) Complex
• Authors of publication: Craig Gourlay; Christian J. Doonan; Jonathan M. White; Charles G. Young
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11166 - 11170
• a: 15.1892 ± 0.0012 Å
• b: 15.4013 ± 0.0012 Å
• c: 16.1475 ± 0.0013 Å
• α: 62.148 ± 0.001°
• β: 67.628 ± 0.002°
• γ: 78.459 ± 0.002°
• Cell volume: 3087.3 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No