Information card for entry 7123326

Structure parameters

• Formula: C42 H41 Cl5 Ir N4 O2
• Calculated formula: C42 H41 Cl5 Ir N4 O2
• Title of publication: A kinetic resolution strategy for the synthesis of chiral octahedral NHC-iridium(III) catalysts
• Authors of publication: Basle, Olivier; Mauduit, Marc; Crassous, Jeanne; Favereau, Ludovic; Miqueu, Karinne; crevisy, C; Dorcet, Vincent; Roisnel, Thierry; Vivès, Thomas; Tarrieu, Robert; Pichon, Delphine; Manguin, Romane
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.3124 ± 0.0009 Å
• b: 16.7999 ± 0.0017 Å
• c: 26.446 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4137.4 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No