Information card for entry 4072740

Structure parameters

• Formula: C46 H40 Cl6 Fe N2 P2 Ru
• Calculated formula: C46 H40 Cl6 Fe N2 P2 Ru
• SMILES: [Ru]12(Cl)(Cl)([P]([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3([P]1(c1ccccc1)c1ccccc1)[cH]8[cH]9[cH]%10[cH]%113)(c1ccccc1)c1ccccc1)[n]1c(c3[n]2cccc3)cccc1.ClCCl.ClCCl
• Title of publication: Ruthenium(II) Diphosphine/Diamine/Diimine Complexes and Catalyzed Hydrogen-Transfer to Ketones
• Authors of publication: Ma, Guibin; McDonald, Robert; Ferguson, Michael; Cavell, Ronald G.; Patrick, Brian O.; James, Brian R.; Hu, Thomas Q.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 846
• a: 13.0207 ± 0.0018 Å
• b: 16.928 ± 0.002 Å
• c: 19.903 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4386.9 ± 1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No