Information card for entry 4079082

Structure parameters

• Formula: C47 H51 Cl3 Ir N5
• Calculated formula: C47 H51 Cl3 Ir N5
• SMILES: [IrH]12(Cl)([N]#CC)c3c(N4C=1N(c1c4cccc1)c1c(C(C)C)cccc1C(C)C)cccc3N1C=2N(c2c1cccc2)c1c(C(C)C)cccc1C(C)C.ClCCl
• 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: 14.9067 ± 0.0002 Å
• b: 19.6272 ± 0.0002 Å
• c: 16.3925 ± 0.0002 Å
• α: 90°
• β: 113.001 ± 0.0018°
• γ: 90°
• Cell volume: 4414.76 ± 0.11 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: 0.0499
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No