Information card for entry 4072671

Structure parameters

• Formula: C36 H53 Cl3 F12 P2 Ru3
• Calculated formula: C36 H53 Cl3 F12 P2 Ru3
• SMILES: [Ru]12345678([Ru]9%10%11%12%13%14([Ru]%15%16%17%18%19%201(C29)([CH]%10=[C]%15(C3%16)C)[c]1([c]%17([c]%18([c]%19([c]%201C)C)C)C)C)([Cl]4)[c]1([c]%14([c]%13([c]%12([c]%111C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].ClCCl
• 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: 11.9434 ± 0.0002 Å
• b: 16.1553 ± 0.0003 Å
• c: 22.2949 ± 0.0003 Å
• α: 90°
• β: 96.74 ± 0.0006°
• γ: 90°
• Cell volume: 4272.05 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0393
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No