Information card for entry 4076414

Structure parameters

• Formula: C40 H57 B Ru3
• Calculated formula: C40 H57 B Ru3
• SMILES: [Ru]123456789([Ru]%10%11%12%13%14%15%16([Ru]%17%18%19%201([BH]2%16)([CH]%10C)([C]4(=[CH]3%11)c1ccccc1)([H]9)[c]1([c]%20([c]%17([c]%18([c]%191C)C)C)C)C)[c]1([c]%15([c]%14([c]%13([c]%121C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
• Title of publication: Formation of a Boraruthenacyclopentenyl Skeleton via B‒C Bond Formation across a Triruthenium Plane
• Authors of publication: Takao, Toshiro; Suwa, Hitoshi; Okamura, Rei; Suzuki, Hiroharu
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1825
• a: 11.1524 ± 0.0008 Å
• b: 11.6756 ± 0.0009 Å
• c: 15.788 ± 0.0011 Å
• α: 100.748 ± 0.002°
• β: 90.607 ± 0.002°
• γ: 113.712 ± 0.0019°
• Cell volume: 1840.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No