Information card for entry 4101376

Structure parameters

• Formula: C71 H90 B2 Ir2 N14
• Calculated formula: C71 H90 B2 Ir2 N14
• Title of publication: Iridium(III)-induced isomerization of 2-substituted pyridines to N-heterocyclic carbenes.
• Authors of publication: Alvarez, Eleuterio; Conejero, Salvador; Paneque, Margarita; Petronilho, Ana; Poveda, Manuel L; Serrano, Oracio; Carmona, Ernesto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 40
• Pages of publication: 13060 - 13061
• a: 10.3293 ± 0.0002 Å
• b: 25.2058 ± 0.0005 Å
• c: 13.1798 ± 0.0003 Å
• α: 90°
• β: 99.941 ± 0.001°
• γ: 90°
• Cell volume: 3379.95 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No