Information card for entry 4081997

Structure parameters

• Formula: C19 H33 F6 Ir O P2
• Calculated formula: C19 H33 F6 Ir O P2
• SMILES: [Ir]12345(CC(C)=CC=1OC)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[P](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: 13.185 ± 0.011 Å
• b: 12.282 ± 0.011 Å
• c: 14.85 ± 0.013 Å
• α: 90°
• β: 103.214 ± 0.015°
• γ: 90°
• Cell volume: 2341 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No