Information card for entry 4086004

Structure parameters

• Formula: C30 H33 B Cl O2 P Ru
• Calculated formula: C30 H33 B Cl O2 P Ru
• SMILES: [Ru]12345(Cl)([P](c6ccccc6)(c6ccccc6)c6ccccc6)(=C6OC(CC6)C)[CH]6[B]2([CH]3=[CH]5C1[CH]4=6)OCC
• 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: 10.6591 ± 0.0012 Å
• b: 13.8011 ± 0.0014 Å
• c: 19.298 ± 0.002 Å
• α: 90°
• β: 105.839 ± 0.012°
• γ: 90°
• Cell volume: 2731.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No