Information card for entry 4081711

Structure parameters

• Formula: C27 H46 B Cl3 N2 O2 P2 Ru
• Calculated formula: C27 H46 B Cl3 N2 O2 P2 Ru
• SMILES: [RuH]12(C#[O])(C#[O])[P](CN3B2N(C[P]1(C(C)(C)C)C(C)(C)C)c1c3cccc1)(C(C)(C)C)C(C)(C)C.C(Cl)(Cl)Cl
• Title of publication: Oxygenation of a Ruthenium Complex Bearing a PBP-Pincer Ligand Inducing the Formation of a Boronato Ligand with a Weak Ru‒O Bond
• Authors of publication: Miyada, Takuma; Yamashita, Makoto
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 19
• Pages of publication: 5281
• a: 19.308 ± 0.006 Å
• b: 8.596 ± 0.003 Å
• c: 21.611 ± 0.007 Å
• α: 90°
• β: 109.343 ± 0.005°
• γ: 90°
• Cell volume: 3384.3 ± 1.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No