Information card for entry 7714447

Structure parameters

• Formula: C87 H99 B3 F3 Ir3 N18 O3
• Calculated formula: C87 H99 B3 F3 Ir3 N18 O3
• Title of publication: CH Bond-activation in aromatic ketones mediated by Iridium-Tris(pyrazolyl) borate complexes
• Authors of publication: Ortiz-Hernández, Mariana; Salazar, Verónica; Mendoza-Espinosa, Daniel; Gomez-Bonilla, Manuel Alejandro; Cristobal, Crispin; Ortega-Alfaro, M. Carmen; Suárez, Andrés; Sandoval-Chavez, Cesar
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 21.333 ± 0.003 Å
• b: 21.333 ± 0.003 Å
• c: 41.366 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16303 ± 4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No