Information card for entry 4108772

Structure parameters

• Formula: C20 H42 Mo P4 S
• Calculated formula: C20 H42 Mo P4 S
• SMILES: [Mo]1([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)Sc2c(C=C1)cccc2
• 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: 18.868 ± 0.004 Å
• b: 16.258 ± 0.003 Å
• c: 17.723 ± 0.004 Å
• α: 90°
• β: 102.89 ± 0.003°
• γ: 90°
• Cell volume: 5299.6 ± 1.9 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.149
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No