Information card for entry 4079081

Structure parameters

• Formula: C40 H42 Cl Ir N4
• Calculated formula: C40 H42 Cl Ir N4
• SMILES: [IrH]12(Cl)c3c(N4C=1N(c1c4cccc1)C14CC5CC(C1)CC(C5)C4)cccc3N1C=2N(C23CC4CC(C2)CC(C4)C3)c2c1cccc2
• 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: 14.0985 ± 0.0002 Å
• b: 15.259 ± 0.0002 Å
• c: 15.0008 ± 0.0002 Å
• α: 90°
• β: 97.3868 ± 0.0015°
• γ: 90°
• Cell volume: 3200.32 ± 0.08 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for all reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0229
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No