Information card for entry 4120350

Structure parameters

• Formula: C59.5 H72 B Ir N2
• Calculated formula: C59.5 H72 B Ir N2
• 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: 10.1453 ± 0.0002 Å
• b: 23.422 ± 0.0004 Å
• c: 21.0908 ± 0.0003 Å
• α: 90°
• β: 91.3572 ± 0.001°
• γ: 90°
• Cell volume: 5010.26 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No