Information card for entry 4060500

Structure parameters

• Formula: C56 H74 Cl8 P2 Ru2
• Calculated formula: C50 H60 Cl8 P2 Ru2
• SMILES: [P]([Ru]12345([cH]6[c]3([cH]4[cH]5[c]1(C)[cH]26)C(C)C)(Cl)Cl)(c1ccccc1)(c1ccccc1)CCCC[P]([Ru]12345([c]6(C)[cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)(Cl)Cl)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Ruthenium Complexes of Six-Electron-Donor NUPHOS-Type Diphosphines: Highly Selective Catalysts for the Hydrocarboxylation of Terminal Alkynes
• Authors of publication: Doherty, Simon; Knight, Julian G.; Rath, Rakesh K.; Clegg, William; Harrington, Ross W.; Newman, Colin R.; Campbell, Robert; Amin, Hiren
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 11
• Pages of publication: 2633 - 2644
• a: 10.4797 ± 0.0005 Å
• b: 11.8099 ± 0.0014 Å
• c: 13.5696 ± 0.0012 Å
• α: 92.326 ± 0.009°
• β: 108.03 ± 0.005°
• γ: 112.768 ± 0.008°
• Cell volume: 1447.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No