Information card for entry 4333794

Structure parameters

• Formula: C22 H33 N4 O3 P
• Calculated formula: C22 H33 N4 O3 P
• SMILES: P12[C@@H](N3CN(C1)CN(C2)C3)[C@@H](Nc1ccccc1)c1ccc(cc1)OC.OC.OC.P12[C@H](N3CN(C1)CN(C2)C3)[C@H](Nc1ccccc1)c1ccc(cc1)OC.OC.OC
• 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: 8.7968 ± 0.0002 Å
• b: 10.6329 ± 0.0003 Å
• c: 12.3025 ± 0.0003 Å
• α: 93.558 ± 0.001°
• β: 94.457 ± 0.001°
• γ: 101.431 ± 0.001°
• Cell volume: 1120.95 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No