Information card for entry 7031154

Structure parameters

• Formula: C20 H27 Cl Ir N O
• Calculated formula: C20 H27 Cl Ir N O
• SMILES: [Ir]12345(Cl)([N](=Cc6c1cccc6)CCOC)[c]1([c]5([c]4([c]3([c]21C)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: 7.5629 ± 0.0004 Å
• b: 14.6554 ± 0.0008 Å
• c: 17.053 ± 0.0009 Å
• α: 90°
• β: 95.795 ± 0.001°
• γ: 90°
• Cell volume: 1880.45 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0222
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No