Information card for entry 4322296

Structure parameters

• Formula: C89 H76 N7 O3 P4 S W
• Calculated formula: C89 H77 N7 O3 P4 S W
• SMILES: [W]1(Sc2c(N1)cccc2)(C#[O])(C#[O])C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC.N#CC
• Title of publication: Structural and Spectroscopic Studies of 16-Electron, Unsaturated Derivatives of Low-Valent, Group 6 Carbonyl Complexes Containing π-Donor Ligands
• Authors of publication: Donald J. Darensbourg; Jennifer D. Draper; Brian J. Frost; Joseph H. Reibenspies
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 4705 - 4714
• a: 11.054 ± 0.002 Å
• b: 28.14 ± 0.006 Å
• c: 12.566 ± 0.002 Å
• α: 90°
• β: 90.583 ± 0.01°
• γ: 90°
• Cell volume: 3908.6 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.0854
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No