Information card for entry 4316623

Structure parameters

• Formula: C25 H36 Cl O3 P W
• Calculated formula: C25 H36 Cl O3 P W
• SMILES: [W]1234([PH](O)c5c(cc(cc5C(C)(C)C)C(C)(C)C)C(C)(C)C)(Cl)(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15
• Title of publication: Chemistry of the Oxophosphinidene Ligand. 1. Electronic Structure of the Anionic Complexes [MCp{P(O)R*}(CO)2]- (M = Mo, W; R* = 2,4,6-C6H2tBu3) and Their Reactions with H+ and C-Based Electrophiles.
• Authors of publication: María Alonso; M. Angeles Alvarez; M. Esther García; Daniel García-Vivó; Miguel A. Ruiz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 8962 - 8976
• a: 19.021 ± 0.006 Å
• b: 11.003 ± 0.003 Å
• c: 12.516 ± 0.004 Å
• α: 90°
• β: 90.019 ± 0.005°
• γ: 90°
• Cell volume: 2619.4 ± 1.4 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No