Information card for entry 7028966

Structure parameters

• Formula: C22 H29 Cl2 N3 Ru
• Calculated formula: C22 H29 Cl2 N3 Ru
• SMILES: [Ru]12345(Cl)(Cl)(c6c[n+](nn6C)c6c(C)cc(C)cc6C)[c]6(C(C)C)[cH]1[cH]2[c]3([cH]4[cH]56)C
• Title of publication: Synthesis and catalytic alcohol oxidation and ketone transfer hydrogenation activity of donor-functionalized mesoionic triazolylidene ruthenium(ii) complexes.
• Authors of publication: Delgado-Rebollo, Manuela; Canseco-Gonzalez, Daniel; Hollering, Manuela; Mueller-Bunz, Helge; Albrecht, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4462 - 4473
• a: 12.2789 ± 0.0002 Å
• b: 12.7985 ± 0.0003 Å
• c: 14.8101 ± 0.0005 Å
• α: 82 ± 0.002°
• β: 87.781 ± 0.002°
• γ: 86.692 ± 0.002°
• Cell volume: 2299.83 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No