Information card for entry 7714446

Structure parameters

• Formula: C60 H66 B2 F6 Ir2 N12 O2
• Calculated formula: C60 H66 B2 F6 Ir2 N12 O2
• 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: 8.8262 ± 0.0002 Å
• b: 24.3511 ± 0.0005 Å
• c: 15.4932 ± 0.0004 Å
• α: 90°
• β: 94.513 ± 0.002°
• γ: 90°
• Cell volume: 3319.59 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No