Information card for entry 4333792

Structure parameters

• Formula: C19 H23 N4 P
• Calculated formula: C19 H23 N4 P
• SMILES: P12[C@H](N3CN(C1)CN(C2)C3)[C@H](Nc1ccccc1)c1ccccc1.P12[C@@H](N3CN(C1)CN(C2)C3)[C@@H](Nc1ccccc1)c1ccccc1
• Title of publication: Hemilabile β-Aminophosphine Ligands Derived from 1,3,5-Triaza-7-phosphaadamantane: Application in Aqueous Ruthenium Catalyzed Nitrile Hydration
• Authors of publication: Wei-Chih Lee; Jeremiah M. Sears; Raphel A. Enow; Kelly Eads; Donald A. Krogstad; Brian J. Frost
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1737 - 1746
• a: 6.0629 ± 0.0001 Å
• b: 11.9307 ± 0.0001 Å
• c: 12.4639 ± 0.0001 Å
• α: 70.646 ± 0.001°
• β: 78.058 ± 0.001°
• γ: 84.945 ± 0.001°
• Cell volume: 832.027 ± 0.018 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No