Information card for entry 4120351

Structure parameters

• Formula: C55 H51 B F15 Li N2 O4
• Calculated formula: C51 H47 B F15 Li N2 O3
• SMILES: [Li](=C1N(C([B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• 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: 12.6075 ± 0.0006 Å
• b: 12.917 ± 0.0006 Å
• c: 15.9241 ± 0.0008 Å
• α: 82.28 ± 0.004°
• β: 84.241 ± 0.004°
• γ: 84.873 ± 0.004°
• Cell volume: 2549.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No