Information card for entry 7031157

Structure parameters

• Formula: C23 H25 Cl Ir N
• Calculated formula: C23 H25 Cl Ir N
• SMILES: [Ir]12345(Cl)([N](=Cc6c1cccc6)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Room-temperature cyclometallation of amines, imines and oxazolines with [MCl2Cp*]2 (M = Rh, Ir) and [RuCl2(p-cymene)]2Based on the presentation given at Dalton Discussion No. 6, 9?11th September 2003, University of York, UK.Electronic supplementary information (ESI) available: Characterisation and crystallographic data for [IrCl2(NH2Ph)Cp*] (6), and Figures showing the structures of 3b, 5b and 6. See http://www.rsc.org/suppdata/dt/b3/b303737a/
• Authors of publication: Davies, David L.; Al-Duaij, Omar; Fawcett, John; Giardiello, Marco; Hilton, Stephen T.; Russell, David R.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 21
• Pages of publication: 4132
• a: 7.4282 ± 0.0006 Å
• b: 15.3106 ± 0.0011 Å
• c: 17.4949 ± 0.0013 Å
• α: 90°
• β: 99.686 ± 0.001°
• γ: 90°
• Cell volume: 1961.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0246
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No