Information card for entry 7030451

Structure parameters

• Formula: C63 H61 I N O2 P2 Ru S
• Calculated formula: C63 H61 I N O2 P2 Ru S
• SMILES: [Ru]1(I)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([O]=C(O1)CC)=C1Sc2c(N1C(C)C)cccc2.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Ruthenium(II) N,S-heterocyclic carbene complexes and transfer hydrogenation of ketones.
• Authors of publication: Ding, Nini; Hor, T. S. Andy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 42
• Pages of publication: 10179 - 10185
• a: 10.7883 ± 0.0005 Å
• b: 13.8789 ± 0.0007 Å
• c: 18.6293 ± 0.0009 Å
• α: 90.848 ± 0.001°
• β: 94.24 ± 0.001°
• γ: 96.86 ± 0.001°
• Cell volume: 2761 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No