Information card for entry 4086000

Structure parameters

• Formula: C43 H39 B Cl4 O P2 Ru
• Calculated formula: C43 H39 B Cl4 O P2 Ru
• SMILES: [Ru]12345(Cl)([P](c6ccccc6)(c6ccccc6)c6ccccc6)([P](c6ccccc6)(c6ccccc6)c6ccccc6)[CH]6=[CH]2[B]5([CH]1=[CH]4C36)OC.ClC(Cl)Cl
• 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: 10.1289 ± 0.0003 Å
• b: 11.2291 ± 0.0004 Å
• c: 18.5072 ± 0.0005 Å
• α: 88.755 ± 0.003°
• β: 76.281 ± 0.003°
• γ: 72.501 ± 0.003°
• Cell volume: 1947.5 ± 0.11 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0553
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No