Information card for entry 4304434

Structure parameters

• Formula: C27.5 H32.5 Cl3.5 N3 O3 P Ru
• Calculated formula: C27.5 H32.5 Cl3.5 N3 O3 P Ru
• SMILES: [Ru]12345(Cl)(Cl)([P]67C(N8CN(C6)CN(C7)C8)C(O)(c6ccc(OC)cc6)c6ccc(OC)cc6)[cH]6[cH]1[cH]2[cH]3[cH]4[cH]56.ClC(Cl)Cl
• Title of publication: Insertion of CO2, Ketones, and Aldehydes into the C-Li Bond of 1,3,5-Triaza-7-phosphaadamantan-6-yllithium
• Authors of publication: Gene W. Wong; Wei-Chih Lee; Brian J. Frost
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 612 - 620
• a: 13.5213 ± 0.0003 Å
• b: 26.905 ± 0.0005 Å
• c: 16.3829 ± 0.0003 Å
• α: 90°
• β: 101.32 ± 0.001°
• γ: 90°
• Cell volume: 5844 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No