Information card for entry 4108771

Structure parameters

• Formula: C20 H42 Mo P4 S
• Calculated formula: C20 H42 Mo P4 S
• SMILES: [Mo]12([CH](=[CH2]2)c2ccccc2S1)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C
• Title of publication: Reactivity of Mo(PMe3)6 towards Benzothiophene and Selenophenes: New Pathways Relevant to Hydrodesulfurization
• Authors of publication: Daniela Buccella; Kevin E. Janak; Gerard Parkin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16187 - 16189
• a: 15.366 ± 0.0007 Å
• b: 17.5521 ± 0.0008 Å
• c: 19.3972 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5231.5 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No