Information card for entry 4066913

Structure parameters

• Formula: C36 H60 Cl4 O P2 Ru
• Calculated formula: C36 H60 Cl4 O P2 Ru
• SMILES: [Ru]12(Cl)(Cl)([P](CC[O]2CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)=Cc1ccccc1.ClCCl
• Title of publication: Interconversion of Ruthenium-O(CH2CH2PCy2)2Alkylidene and Alkylidyne Hydride Complexes
• Authors of publication: Boone, Michael P.; Brown, Christopher C.; Ancelet, Travis A.; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 19
• Pages of publication: 4369
• a: 12.3266 ± 0.0004 Å
• b: 20.0488 ± 0.0007 Å
• c: 31.3531 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7748.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No