Information card for entry 4063939

Structure parameters

• Formula: C19 H36 Cl O P3 Ru
• Calculated formula: C19 H36 Cl O P3 Ru
• SMILES: [Ru](Cl)([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)(/C=C/c1ccc(cc1)C)C#[O]
• Title of publication: Spectroscopic and Computational Studies of the Ligand Redox Non-Innocence in Mono- and Binuclear Ruthenium Vinyl Complexes
• Authors of publication: Man, Wing Y.; Xia, Jian-Long; Brown, Neil J.; Farmer, Julian D.; Yufit, Dmitry S.; Howard, Judith A. K.; Liu, Sheng Hua; Low, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 1852
• a: 14.3554 ± 0.0005 Å
• b: 12.3124 ± 0.0004 Å
• c: 14.8419 ± 0.0005 Å
• α: 90°
• β: 111.26 ± 0.01°
• γ: 90°
• Cell volume: 2444.8 ± 0.2 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No