Information card for entry 4086002

Structure parameters

• Formula: C45 H44 B Cl O2 P2 Ru
• Calculated formula: C45 H44 B Cl O2 P2 Ru
• SMILES: [Ru]12345(Cl)([P](c6ccccc6)(c6ccccc6)c6ccccc6)([P](c6ccccc6)(c6ccccc6)c6ccccc6)[B]6(O)[CH]1=[CH]2C3[CH]4=[CH]56.O1CCCC1
• Title of publication: Half-SandwichB-Oxy Boratabenzene Ruthenium Complexes: Synthesis, Characterization, and Reactivity of (η6-C5H5BOR)RuCl(PPh3)2(R = Et, Me)
• Authors of publication: Li, Ting; Fu, Chen; Liu, Zi; Guo, Shuiliang; Liu, Zicheng; Wen, Ting-Bin
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 13
• Pages of publication: 3292
• a: 11.411 ± 0.002 Å
• b: 11.985 ± 0.002 Å
• c: 14.483 ± 0.003 Å
• α: 89.57 ± 0.03°
• β: 85.07 ± 0.03°
• γ: 74.46 ± 0.03°
• Cell volume: 1901 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0419
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No