Information card for entry 7010906

Structure parameters

• Formula: C81 H78 N12 O3 Ru3
• Calculated formula: C81 H78 N12 O3 Ru3
• SMILES: [Ru]1234567([N]#CC8([Ru]9%10%11%12%13(C8(c8ccccc8)C9=C(C#[N][Ru]89%14%15%16%17(C(C#N)(C#N)C8(c8ccccc8)C9=C(C#N)C#N)[c]8([c]%14(C)[c]%15(C)[c]%16([c]%178C)C)C)C#N)([N]#CC1(C#N)C2(c1ccccc1)C3=C(C#N)C#N)[c]1([c]%13([c]%12([c]%11([c]%101C)C)C)C)C)C#N)[c]1(C)[c]4([c]5(C)[c]6([c]71C)C)C.CC(=O)C.CC(=O)C.CC(=O)C
• Title of publication: Reactions of Ru(CCPh)(PPh3)2Cp* with tetracyanoethene: cycloaddition, formation of unusual η2-CNR complexes and oligomerisation via bridging cyanocarbon ligands
• Authors of publication: Bruce, Michael I.; Skelton, Brian W.; White, Allan H.; Zaitseva, Natasha N.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 24
• Pages of publication: 3627
• a: 28.509 ± 0.003 Å
• b: 14.925 ± 0.001 Å
• c: 17.749 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7552.1 ± 1.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.044
• Goodness-of-fit parameter for all reflections: 1.274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.336
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No