Information card for entry 7030450

Structure parameters

• Formula: C55 H52 I N O2 P2 Ru S
• Calculated formula: C55 H52 I N O2 P2 Ru S
• SMILES: [Ru]1(I)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([O]=C(O1)C)=C1Sc2c(N1C(C)C)cccc2.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: 17.0266 ± 0.0006 Å
• b: 15.0002 ± 0.0006 Å
• c: 20.3236 ± 0.0007 Å
• α: 90°
• β: 110.539 ± 0.001°
• γ: 90°
• Cell volume: 4860.7 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No