Information card for entry 4332628

Structure parameters

• Formula: C22 H21 Mo N3 O4 P2
• Calculated formula: C22 H21 Mo N3 O4 P2
• SMILES: [Mo]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: 14.0052 ± 0.0007 Å
• b: 11.7148 ± 0.0006 Å
• c: 14.0604 ± 0.0007 Å
• α: 90°
• β: 101.2 ± 0.001°
• γ: 90°
• Cell volume: 2262.9 ± 0.2 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: 0.0278
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No