Information card for entry 4076447

Structure parameters

• Common name: JMM02047
• Chemical name: JMM02047
• Formula: C17 H29 Ir N2
• Calculated formula: C17 H29 Ir N2
• SMILES: [Ir]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C)(C)=C1N(C=CN1C)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: 9.1974 ± 0.0002 Å
• b: 15.1196 ± 0.0004 Å
• c: 24.5587 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3415.16 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No