Information card for entry 4120346

Structure parameters

• Formula: C63 H62 B F24 Ir N P
• Calculated formula: C63 H62 B F24 Ir N P
• 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: 20.4129 ± 0.0003 Å
• b: 13.095 ± 0.0002 Å
• c: 24.6162 ± 0.0003 Å
• α: 90°
• β: 110.069 ± 0.002°
• γ: 90°
• Cell volume: 6180.54 ± 0.17 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: 0.0328
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No