Information card for entry 4084823

Structure parameters

• Formula: C29 H56 B2 N2 O2 P2 Ru
• Calculated formula: C29 H56 B2 N2 O2 P2 Ru
• SMILES: [Ru]123([P](CN4B2N(c2c4cccc2)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(C#[O])[H][BH2][H]3.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: 19.318 ± 0.004 Å
• b: 16.123 ± 0.003 Å
• c: 11.44 ± 0.003 Å
• α: 90°
• β: 109.855 ± 0.002°
• γ: 90°
• Cell volume: 3351.3 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No