Information card for entry 4120356

Structure parameters

• Formula: C63 H55 B F15 Ir N2
• Calculated formula: C51 H42 B F15 Ir N2
• SMILES: [IrH2]12345(=C6N(C([B](c7c(F)c(F)c(F)c(F)c7F)(c7c(F)c(F)c(F)c(F)c7F)c7c(F)c(F)c(F)c(F)c7F)=CN6c6c(cccc6C(C)C)C(C)C)c6c(cccc6C(C)C)C(C)C)[cH]6[cH]1[cH]2[cH]3[cH]4[cH]56
• Title of publication: Iridium(I) Complexes with Anionic N-Heterocyclic Carbene Ligands as Catalysts for the Hydrogenation of Alkenes in Nonpolar Media
• Authors of publication: Eugene L. Kolychev; Sabrina Kronig; Kai Brandhorst; Matthias Freytag; Peter G. Jones; Matthias Tamm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12448 - 12459
• a: 10.7273 ± 0.0003 Å
• b: 21.919 ± 0.0005 Å
• c: 25.9304 ± 0.0006 Å
• α: 88.192 ± 0.003°
• β: 81.336 ± 0.003°
• γ: 78.973 ± 0.003°
• Cell volume: 5916.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No