Information card for entry 7010904

Structure parameters

• Formula: C43 H39 N4 O P Ru
• Calculated formula: C43 H39 N4 O P Ru
• SMILES: [Ru]123456(C(=C(C(=C([C]1#[N]2)C#N)c1ccccc1)C#N)C#N)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]3(C)[c]4([c]5(C)[c]61C)C)C.OC
• 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: 10.404 ± 0.001 Å
• b: 11.359 ± 0.001 Å
• c: 15.436 ± 0.002 Å
• α: 87.481 ± 0.002°
• β: 84.698 ± 0.002°
• γ: 89.838 ± 0.002°
• Cell volume: 1814.7 ± 0.3 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.037
• Goodness-of-fit parameter for all reflections: 0.984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No