Information card for entry 4514413

Structure parameters

• Formula: C20 H26 Cl Ir
• Calculated formula: C20 H26 Cl Ir
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ir]162345(C(c2ccccc2)[CH]1=[CH]6C)Cl)C)C)C)C
• Title of publication: Rh(III) and Ir(III)Cp* Complexes Provide Complementary Regioselectivity Profiles in Intermolecular Allylic C‒H Amidation Reactions
• Authors of publication: Burman, Jacob S.; Harris, Robert J.; B. Farr, Caitlin M.; Bacsa, John; Blakey, Simon B.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 5474
• a: 7.46343 ± 0.00007 Å
• b: 12.81878 ± 0.00013 Å
• c: 18.68909 ± 0.00019 Å
• α: 90°
• β: 93.9187 ± 0.0009°
• γ: 90°
• Cell volume: 1783.84 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No