Information card for entry 4084824

Structure parameters

• Formula: C26 H49 B N2 O2 P2 Ru
• Calculated formula: C26 H49 B N2 O2 P2 Ru
• SMILES: [Ru]1234([H][B]5([H]4)N(c4ccccc4N5C[P]1(C(C)(C)C)C(C)(C)C)C[P]2(C(C)(C)C)C(C)(C)C)[O]=C(O3)C
• 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: 11.396 ± 0.002 Å
• b: 15.906 ± 0.003 Å
• c: 17.642 ± 0.003 Å
• α: 75.798 ± 0.005°
• β: 71.795 ± 0.006°
• γ: 89.332 ± 0.007°
• Cell volume: 2937.6 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No