Information card for entry 4104565

Structure parameters

• Formula: C55 H57 B Cl2 F24 Ir N O2 P2
• Calculated formula: C55 H56 B Cl2 F24 Ir N O2 P2
• SMILES: [Ir]12([P](C(C)(C)C)(C(C)(C)C)Oc3[n]2c(ccc3)O[P]1(C(C)(C)C)C(C)(C)C)C.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C(Cl)Cl
• Title of publication: Investigations of Iridium-Mediated Reversible C-H Bond Cleavage: Characterization of a 16-Electron Iridium(III) Methyl Hydride Complex
• Authors of publication: Wesley H. Bernskoetter; Susan Kloek Hanson; Sara K. Buzak; Zoe Davis; Peter S. White; Rodney Swartz; Karen I. Goldberg; Maurice Brookhart
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8603 - 8613
• a: 13.7439 ± 0.0002 Å
• b: 23.6882 ± 0.0003 Å
• c: 19.7743 ± 0.0003 Å
• α: 90°
• β: 99.337 ± 0.001°
• γ: 90°
• Cell volume: 6352.59 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No