Information card for entry 4071180

Structure parameters

• Formula: C16 H22 B0.2 F0.8 I1.8 N6 Ru
• Calculated formula: C16 H22 F0.8 I1.8 N6 Ru
• 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: 9.4985 ± 0.0019 Å
• b: 8.0984 ± 0.0016 Å
• c: 27.008 ± 0.005 Å
• α: 90°
• β: 90.21 ± 0.03°
• γ: 90°
• Cell volume: 2077.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0604
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No