Information card for entry 4110167

Structure parameters

• Formula: C41 H43 B Ir N7
• Calculated formula: C41 H43 B Ir N7
• SMILES: [Ir]1234([n]5n(ccc5c5c(cc(cc5C)C)C3)[BH](n3[n]1c(cc3)c1c(cc(cc1C)C)C4)n1[n]2c(cc1)c1c(cc(cc1C)C)C)=C1NC=CC=C1
• Title of publication: Rearrangement of Pyridine to Its 2-Carbene Tautomer Mediated by Iridium
• Authors of publication: Eleuterio Álvarez; Salvador Conejero; Patricia Lara; Jorge A. López; Margarita Paneque; Ana Petronilho; Manuel L. Poveda; Diego del Río; Oracio Serrano; Ernesto Carmona
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 14130 - 14131
• a: 10.055 ± 0.0005 Å
• b: 12.9426 ± 0.0006 Å
• c: 13.8766 ± 0.0007 Å
• α: 82.188 ± 0.002°
• β: 84.577 ± 0.002°
• γ: 78.367 ± 0.002°
• Cell volume: 1748.17 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No