Information card for entry 7031159

Structure parameters

• Formula: C16 H22 Cl2 Ir N
• Calculated formula: C16 H22 Cl2 Ir N
• SMILES: [Ir]1234(Cl)(Cl)([NH2]c5ccccc5)[c]5([c]4([c]3([c]2([c]15C)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: 7.5167 ± 0.0011 Å
• b: 9.287 ± 0.0017 Å
• c: 12.9825 ± 0.0018 Å
• α: 96.389 ± 0.003°
• β: 93.043 ± 0.002°
• γ: 113.27 ± 0.002°
• Cell volume: 822.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No