Information card for entry 4079080

Structure parameters

• Formula: C29 H31 Cl3 Ir N4
• Calculated formula: C29 H31 Cl3 Ir N4
• Title of publication: Iridium Complexes of Bulky CCC-Pincer N-Heterocyclic Carbene Ligands: Steric Control of Coordination Number and Catalytic Alkene Isomerization
• Authors of publication: Chianese, Anthony R.; Shaner, Sarah E.; Tendler, Jennifer A.; Pudalov, David M.; Shopov, Dimitar Y.; Kim, Daniel; Rogers, Scott L.; Mo, Allen
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 21
• Pages of publication: 7359
• a: 9.2993 ± 0.0003 Å
• b: 16.3159 ± 0.0006 Å
• c: 18.3887 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2790.05 ± 0.16 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9949
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No