Information card for entry 4070837

Structure parameters

• Formula: C42 H57 F12 N P2 Ru3
• Calculated formula: C42 H57 F12 N P2 Ru3
• SMILES: [Ru]12345678([Ru]9%10%11%12%13%14%15%16([Ru]%17%18%19%20%21%221(C3%10)([CH]%12(=[C]%11([NH]29)c1ccccc1)[C]%17(=[CH]4%18)C)[c]1([c]%22([c]%21([c]%20([c]%191C)C)C)C)C)[c]1([c]%13([c]%14([c]%15([c]%161C)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-]
• Title of publication: Insertion of Acetylene and Nitriles into a Ru‒C Bond of a Dicationic Triruthenium Complex Having a μ~3~-η^3^-C~3~ Ring: Formation of Six-Membered Ruthenacycles on a Triruthenium Core
• Authors of publication: Takao, Toshiro; Moriya, Makoto; Suzuki, Hiroharu
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1044 - 1054
• a: 13.6292 ± 0.0003 Å
• b: 20.4878 ± 0.0004 Å
• c: 16.4835 ± 0.0004 Å
• α: 90°
• β: 102.244 ± 0.0012°
• γ: 90°
• Cell volume: 4498.03 ± 0.17 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 6
• 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: 0.0702
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No