Information card for entry 4076448

Structure parameters

• Common name: JMM02053
• Chemical name: JMM02053
• Formula: C19 H33 Ir N2
• Calculated formula: C19 H33 Ir N2
• SMILES: [Ir]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C)(C)=C1N(C(=C(N1C)C)C)C
• 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: 9.0264 ± 0.0003 Å
• b: 12.1669 ± 0.0005 Å
• c: 16.8721 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1852.95 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• 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: 0.0438
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No