Information card for entry 4332627

Structure parameters

• Formula: C22 H21 N3 O4 P2 W
• Calculated formula: C22 H21 N3 O4 P2 W
• SMILES: [W]1([P]23C([P]1(c1ccccc1)c1ccccc1)N1CN(C2)CN(C3)C1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and Coordination Chemistry of a Novel Bidentate Phosphine: 6-(Diphenylphosphino)-1,3,5-triaza-7-phosphaadamantane (PTA-PPh2)
• Authors of publication: Wong, Gene W.; Harkreader, Jennifer L.; Mebi, Charles A.; Frost, Brian J.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 6748 - 6755
• a: 13.9889 ± 0.0005 Å
• b: 11.6569 ± 0.0004 Å
• c: 14.086 ± 0.0005 Å
• α: 90°
• β: 100.685 ± 0.001°
• γ: 90°
• Cell volume: 2257.14 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No