Information card for entry 4076574

Structure parameters

• Common name: 11136a
• Formula: C21 H18 I Mo O2 P
• Calculated formula: C21 H18 I Mo O2 P
• SMILES: [Mo]12345(I)(C#[O])(C#[O])[c]6([cH]1[cH]2[cH]3[cH]46)CC[P]5(c1ccccc1)c1ccccc1
• 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: 12.1961 ± 0.0011 Å
• b: 10.5867 ± 0.001 Å
• c: 15.4413 ± 0.0014 Å
• α: 90°
• β: 92.419 ± 0.001°
• γ: 90°
• Cell volume: 1991.9 ± 0.3 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: 0.062
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No