Information card for entry 4076446

Structure parameters

• Common name: ser0135
• Chemical name: ser0135
• Formula: C19 H25 Cl2 Ir N2
• Calculated formula: C19 H25 Cl2 Ir N2
• SMILES: [Ir]1234(Cl)(Cl)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)=C1N(C)c2ccccc2N1C
• Title of publication: C‒H Bond Activation by Cationic Iridium(III) NHC Complexes: A Combined Experimental and Computational Study
• Authors of publication: Meredith, Joseph M.; Robinson, Robert; Goldberg, Karen I.; Kaminsky, Werner; Heinekey, D. Michael
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1879
• a: 13.617 ± 0.0005 Å
• b: 8.7826 ± 0.0003 Å
• c: 16.3065 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1950.14 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No