Information card for entry 4064025

Structure parameters

• Formula: C51 H39 N7 P2 Ru
• Calculated formula: C51 H39 N7 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]5([c]2([c]3([c]41C)C)C)C)C
• 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: 17.2203 ± 0.0006 Å
• b: 12.527 ± 0.002 Å
• c: 22.52 ± 0.002 Å
• α: 90°
• β: 101.908 ± 0.005°
• γ: 90°
• Cell volume: 4753.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1001
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No