Information card for entry 4114237

Structure parameters

• Formula: C58 H46 N O4 P3 W
• Calculated formula: C58 H46 N O4 P3 W
• SMILES: [WH]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Thermodynamic Hydride Donor Abilities of [HW(CO)4L]- Complexes (L = PPh3, P(OMe)3, CO) and Their Reactions with [C5Me5Re(PMe3)(NO)(CO)]+
• Authors of publication: William W. Ellis; Rebecca Ciancanelli; Susie M. Miller; James W. Raebiger; M. Rakowski DuBois; Daniel L. DuBois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12230 - 12236
• a: 11.389 ± 0.002 Å
• b: 26.182 ± 0.004 Å
• c: 16.82 ± 0.003 Å
• α: 90°
• β: 101.849 ± 0.012°
• γ: 90°
• Cell volume: 4908.6 ± 1.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No