Information card for entry 4108773

Structure parameters

• Formula: C20 H42 Mo P4 S
• Calculated formula: C20 H42 Mo P4 S
• SMILES: [Mo]123(Sc4c([CH]2=[CH2]1)cccc4)([P](C)(C)C)([P](C3)(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: 9.5865 ± 0.0009 Å
• b: 9.9755 ± 0.0009 Å
• c: 14.1841 ± 0.0013 Å
• α: 77.351 ± 0.001°
• β: 84.974 ± 0.001°
• γ: 72.905 ± 0.001°
• Cell volume: 1264.6 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No