Information card for entry 4076576

Structure parameters

• Common name: 11034b
• Formula: C33 H42 Cr K O8 P
• Calculated formula: C33 H42 Cr K O8 P
• SMILES: [Cr]12345(C#[O])(C#[O])[P](CC[c]63[cH]1[cH]2[cH]5[cH]46)(c1ccccc1)c1ccccc1.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• 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: 10.474 ± 0.002 Å
• b: 23.816 ± 0.005 Å
• c: 13.435 ± 0.003 Å
• α: 90°
• β: 90.636 ± 0.002°
• γ: 90°
• Cell volume: 3351.1 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No