Information card for entry 4068407

Structure parameters

• Formula: C26 H31 Cl F6 Ir N4 P
• Calculated formula: C26 H31 Cl F6 Ir N4 P
• SMILES: [Ir]12345(Cl)([n]6cccnc6N6C=5N(C=C6)c5c(cc(cc5C)C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Iridium and Ruthenium Complexes with Chelating N-Heterocyclic Carbenes: Efficient Catalysts for Transfer Hydrogenation, β-Alkylation of Alcohols, and N-Alkylation of Amines
• Authors of publication: Gnanamgari, Dinakar; Sauer, Effiette L. O.; Schley, Nathan D.; Butler, Chase; Incarvito, Christopher D.; Crabtree, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 321
• a: 16.0826 ± 0.0018 Å
• b: 9.9821 ± 0.0011 Å
• c: 17.7748 ± 0.0019 Å
• α: 90°
• β: 93.406 ± 0.003°
• γ: 90°
• Cell volume: 2848.5 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No