Information card for entry 4064026

Structure parameters

• Formula: C53 H42 N8 P2 Ru
• Calculated formula: C53 H42 N8 P2 Ru
• SMILES: [Ru]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)(=C=C1C(C#N)(C#N)C(=C(C1=C(C#N)C#N)[C-](C#N)C#N)C#N)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.N#CC
• Title of publication: A Percyanovinylidene−Ruthenium Complex, Ru{═C═C5(CN)3[═C(CN)2]2}(dppe)Cp*
• Authors of publication: Bruce, Michael I.; Morris, Jonathan C.; Nicholson, Brian K.; Skelton, Brian W.; White, Allan H.; Zaitseva, Natasha N.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 3
• Pages of publication: 653
• a: 9.485 ± 0.002 Å
• b: 20.908 ± 0.005 Å
• c: 23.495 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4659.3 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No