Information card for entry 4332629

Structure parameters

• Formula: C28 H27 N3 O4 P2 W
• Calculated formula: C28 H27 N3 O4 P2 W
• SMILES: C(#[O])[W]([P]12CN3CN(C2)CN(C1)C3)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(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: 10.015 ± 0.002 Å
• b: 12.534 ± 0.003 Å
• c: 11.605 ± 0.002 Å
• α: 90°
• β: 110.847 ± 0.003°
• γ: 90°
• Cell volume: 1361.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No