Information card for entry 4076573

Structure parameters

• Common name: 06217
• Formula: C21 H18 Br Mo O2 P
• Calculated formula: C21 H18 Br Mo O2 P
• SMILES: [Mo]12345(Br)([P](CC[c]61[cH]2[cH]3[cH]4[cH]56)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Dicarbonyl{[2-(diphenylphosphino)ethyl]cyclopentadienyl} Group VI Metal Hydrides, Halides, and Anions: Precursors for Olefin Epoxidation Catalysts
• Authors of publication: Fischer, Paul J.; Neary, Michelle C.; Avena, Laura; Sullivan, Kevin P.; Hackbarth, Kent C.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2437
• a: 10.5066 ± 0.0006 Å
• b: 10.8751 ± 0.0006 Å
• c: 17.7984 ± 0.001 Å
• α: 79.479 ± 0.001°
• β: 83.218 ± 0.001°
• γ: 77.973 ± 0.001°
• Cell volume: 1948.79 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No