Information card for entry 4081995

Structure parameters

• Formula: C29 H38 Cl F6 Ir O P2
• Calculated formula: C29 H38 Cl F6 Ir O P2
• SMILES: [Ir]1234(Cl)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)([P](c1ccccc1)(c1ccccc1)C)=C(OC)C=C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Cyclometalated Iridium Complexes from Intramolecular C‒H Activation of [IrCp*Cl{═C(OMe)CH═C(CH3)R}L] (R = CH3, Ph; L = PPh2Me, PMe3)
• Authors of publication: Talavera, M.; Bolaño, S.; Bravo, J.; Castro, J.; Garc\?ía-Fontán, S.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 7241
• a: 19.682 ± 0.002 Å
• b: 14.4566 ± 0.0017 Å
• c: 20.905 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5948.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1442
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No