Information card for entry 4111557

Structure parameters

• Formula: C44 H57 B3 Ru2
• Calculated formula: C44 H57 B3 Ru2
• SMILES: [Ru]123456789%10([H]%11[Ru]%12%13%14%15%16%17%182([H]1[B]14%14([B]24%13([BH]3%11%12[C]%104([CH]912)c1ccccc1)CCc1ccccc1)CCc1ccccc1)[c]1([c]%15([c]%16([c]%17([c]%181C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
• Title of publication: Cooperative Metal-Boron Interactions in the Reaction of nido-1,2-(Cp*RuH)2B3H7, Cp* = η5-C5Me5, with HC\τbCPh
• Authors of publication: Hong Yan; Bruce C. Noll; Thomas P. Fehlner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 4831 - 4844
• a: 11.5001 ± 0.0001 Å
• b: 17.6615 ± 0.0002 Å
• c: 19.6416 ± 0.0003 Å
• α: 90°
• β: 91.619 ± 0.001°
• γ: 90°
• Cell volume: 3987.79 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No