Information card for entry 4108776

Structure parameters

• Formula: C22 H30 Mo P2 Se2
• Calculated formula: C22 H30 Mo P2 Se2
• SMILES: [Mo]12345([Se]c6c([CH]2=[CH]3[CH]4=[CH]5c2c([Se]1)cccc2)cccc6)([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: 10.4797 ± 0.0004 Å
• b: 10.8499 ± 0.0004 Å
• c: 12.0185 ± 0.0004 Å
• α: 66.694 ± 0.001°
• β: 78.146 ± 0.001°
• γ: 69.722 ± 0.001°
• Cell volume: 1173.55 ± 0.07 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: 0.0314
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0559
• 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