Information card for entry 4084822

Structure parameters

• Formula: C33 H60 B Cl N2 O3 P2 Ru
• Calculated formula: C33 H60 B Cl N2 O3 P2 Ru
• SMILES: [Ru]12(Cl)(C#[O])[P](CN3B2N(c2c3cccc2)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.O1CCCC1.O1CCCC1
• Title of publication: Synthesis, Structure, and Bonding Properties of Ruthenium Complexes Possessing a Boron-Based PBP Pincer Ligand and Their Application for Catalytic Hydrogenation
• Authors of publication: Miyada, Takuma; Huang Kwan, Enrique; Yamashita, Makoto
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 23
• Pages of publication: 6760
• a: 14.817 ± 0.002 Å
• b: 15.856 ± 0.002 Å
• c: 17.075 ± 0.003 Å
• α: 90°
• β: 115.142 ± 0.0018°
• γ: 90°
• Cell volume: 3631.5 ± 0.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No