Information card for entry 4079931

Structure parameters

• Formula: C44 H63 N Ru3
• Calculated formula: C44 H63 N Ru3
• SMILES: [Ru]12345678([Ru]9%10%11%12%13%14([Ru]%15%16%17%18%191([H]8)(C2%14)([CH]9=[CH]%19c1ccccc1)[c]1([c]%15([c]%16([c]%17([c]%181C)C)C)C)C)(C3=NC(C)(C)C)[c]1([c]%13([c]%12([c]%11([c]%101C)C)C)C)C)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C
• Title of publication: Synthesis and Dynamic Properties of a Triruthenium Complex Containing μ3-η2(∥)-Ethyne and μ3-Methylidyne Ligands: Equilibrium of an Ethyne‒Hydrido Complex with a Nonclassical μ3-Vinyl Complex
• Authors of publication: Tahara, Atsushi; Kajigaya, Mana; Takao, Toshiro; Suzuki, Hiroharu
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 260
• a: 19.0349 ± 0.0004 Å
• b: 10.8512 ± 0.0003 Å
• c: 20.362 ± 0.0004 Å
• α: 90°
• β: 109.87 ± 0.0007°
• γ: 90°
• Cell volume: 3955.41 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No