Information card for entry 4080065

Structure parameters

• Formula: C20 H32 Cl2 N2 Ru
• Calculated formula: C20 H32 Cl2 N2 Ru
• SMILES: [Ru]12345(Cl)(Cl)(=C6N(CC)C=CN6CCCCC)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C
• Title of publication: Variations on an NHC Theme: Which Features Enhance Catalytic Transfer Hydrogenation with Ruthenium Complexes?
• Authors of publication: DePasquale, Joseph; Kumar, Mukesh; Zeller, Matthias; Papish, Elizabeth T.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 4
• Pages of publication: 966
• a: 8.784 ± 0.003 Å
• b: 20.645 ± 0.007 Å
• c: 11.995 ± 0.004 Å
• α: 90°
• β: 101.479 ± 0.005°
• γ: 90°
• Cell volume: 2131.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1486
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No