Information card for entry 4084825

Structure parameters

• Formula: C25 H51 B2 Cl3 N2 P2 Ru
• Calculated formula: C25 H51 B2 Cl3 N2 P2 Ru
• SMILES: [Ru]1234([H][B]5([H]4)N(c4ccccc4N5C[P]2(C(C)(C)C)C(C)(C)C)C[P]1(C(C)(C)C)C(C)(C)C)[H][BH2][H]3.C(Cl)(Cl)Cl
• 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: 12.29 ± 0.002 Å
• b: 34.719 ± 0.006 Å
• c: 15.244 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6505 ± 2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.1978
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No