Information card for entry 4108775

Structure parameters

• Formula: C28 H48 Mo2 P4 Se2
• Calculated formula: C28 H48 Mo2 P4 Se2
• SMILES: [MoH]123([Se][Mo]45671([CH](=[C]25[CH]6=[CH]7c1c3cccc1)c1c([Se]4)cccc1)([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: 9.8588 ± 0.0004 Å
• b: 16.0839 ± 0.0006 Å
• c: 21.5188 ± 0.0008 Å
• α: 90°
• β: 99.622 ± 0.001°
• γ: 90°
• Cell volume: 3364.2 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No