Information card for entry 4071181

Structure parameters

• Formula: C26 H36 B Cl3 F4 N6 Ru2
• Calculated formula: C26 H36 B Cl3 F4 N6 Ru2
• SMILES: [Ru]123456(Cl)([Cl][Ru]789%10%11(Cl)(=C%12N(N%13C=6N(N=C%13)C)C=NN%12C)[c]6([cH]7[cH]8[c]9([cH]%10[cH]%116)C(C)C)C)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C.[B](F)(F)(F)[F-]
• Title of publication: A Weak Donor, Planar Chelating Bitriazole N-Heterocyclic Carbene Ligand for Ruthenium(II), Palladium(II), and Rhodium
• Authors of publication: Poyatos, Macarena; McNamara, William; Incarvito, Chris; Clot, Eric; Peris, Eduardo; Crabtree, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 9
• Pages of publication: 2128
• a: 23.418 ± 0.005 Å
• b: 15.392 ± 0.003 Å
• c: 18.792 ± 0.004 Å
• α: 90°
• β: 111.23 ± 0.03°
• γ: 90°
• Cell volume: 6314 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No