Information card for entry 4072670

Structure parameters

• Formula: C59 H71 B Ru3
• Calculated formula: C59 H71 B Ru3
• SMILES: [Ru]12345678([Ru]9%10%11%12%13%14%15([Ru]%16%17%18%19%201(C29)([C]1%10([CH]3%11[CH]4%161)C)[c]1([c]%20([c]%19([c]%18([c]%171C)C)C)C)C)[c]1([c]%12([c]%13([c]%14([c]%151C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Redox-Induced Reversible Rearrangement of a Dimetallaallyl Ligand on the Trinuclear Cluster of Ruthenium. Mechanistic Aspects of Formation of the Face-Capping μ3-C3Ring on the Triruthenium Plane
• Authors of publication: Takao, Toshiro; Moriya, Makoto; Suzuki, Hiroharu
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 6
• Pages of publication: 1349
• a: 19.918 ± 0.004 Å
• b: 13.65 ± 0.002 Å
• c: 20.532 ± 0.004 Å
• α: 90°
• β: 115.466 ± 0.008°
• γ: 90°
• Cell volume: 5039.9 ± 1.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No