Information card for entry 4066126

Structure parameters

• Formula: C51 H58 Cl3 Ir N5
• Calculated formula: C51 H58 Cl3 Ir N5
• Title of publication: Iridium Complexes of CCC-Pincer N-Heterocyclic Carbene Ligands: Synthesis and Catalytic C−H Functionalization
• Authors of publication: Chianese, Anthony R.; Mo, Allen; Lampland, Nicole L.; Swartz, Raymond L.; Bremer, Paul T.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 13
• Pages of publication: 3019
• a: 18.6843 ± 0.0002 Å
• b: 26.8186 ± 0.0003 Å
• c: 9.11513 ± 0.00012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4567.47 ± 0.09 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9618
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No