Information card for entry 4120354

Structure parameters

• Formula: C56 H53 B Cl6 F15 N2 Rh
• Calculated formula: C53 H47 B F15 N2 Rh
• SMILES: [Rh]123(=C4N(C([B](c5c(F)c(F)c(F)c(F)c5F)(c5c(F)c(F)c(F)c(F)c5F)c5c(F)c(F)c(F)c(F)c5F)=CN4c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)[CH]4=[CH]2CC[CH]3=[CH]1CC4
• 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: 17.0725 ± 0.0002 Å
• b: 18.4346 ± 0.0002 Å
• c: 18.8946 ± 0.0002 Å
• α: 90°
• β: 107.405 ± 0.002°
• γ: 90°
• Cell volume: 5674.33 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No