Information card for entry 7032279

Structure parameters

• Formula: C56 H56 Cl2 F12 N6 O6 Ru2 S2
• Calculated formula: C56 H56 Cl2 F12 N6 O6 Ru2 S2
• SMILES: c1(n(Cc2ccccc2)n[n+](c1c1ccc(cc1)C(F)(F)F)C)[Ru]123456([c]7([cH]5[cH]4[c]3([cH]2[cH]17)C(C)C)C)[Cl][Ru]12345(c7n(Cc8ccccc8)n[n+](C)c7c7ccc(cc7)C(F)(F)F)([c]7([cH]5[cH]4[c]3([cH]2[cH]17)C(C)C)C)[Cl]6.FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Half sandwich ruthenium(ii) hydrides: hydrogenation of terminal, internal, cyclic and functionalized olefins.
• Authors of publication: Bagh, Bidraha; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 41
• Pages of publication: 15638 - 15645
• a: 10.9128 ± 0.0013 Å
• b: 11.3143 ± 0.0014 Å
• c: 12.9693 ± 0.0017 Å
• α: 111.731 ± 0.006°
• β: 102.508 ± 0.006°
• γ: 90.475 ± 0.006°
• Cell volume: 1445.3 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No