Information card for entry 1545690

Structure parameters

• Formula: C49 H57 B Cl2 F4 Ir N5
• Calculated formula: C49.003 H57.006 B Cl2.003 F4 Ir N5
• Title of publication: A Well-Defined NHC-Ir(III) Catalyst for the Silylation of Aromatic C‒H Bonds: Substrate Survey and Mechanistic Insights
• Authors of publication: Perez, laura Rubio; Iglesias, Manuel; Munarriz, Julen; Polo, Victor; Passarelli, Vincenzo; Pérez-Torrente, Jesús J. J.; Oro, Luis A.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 11.1839 ± 0.0007 Å
• b: 11.2131 ± 0.0007 Å
• c: 19.4442 ± 0.0012 Å
• α: 89.534 ± 0.001°
• β: 80.579 ± 0.001°
• γ: 85.221 ± 0.001°
• Cell volume: 2397.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No