Information card for entry 4066127

Structure parameters

• Formula: C38 H32 Cl Ir N5
• Calculated formula: C38 H32 Cl 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: 14.1102 ± 0.0004 Å
• b: 14.3525 ± 0.0005 Å
• c: 21.3146 ± 0.0007 Å
• α: 77.637 ± 0.003°
• β: 78.668 ± 0.002°
• γ: 76.019 ± 0.003°
• Cell volume: 4043.6 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for all reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9488
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No