Information card for entry 7044522

Structure parameters

• Formula: C46 H43 Cl2 Ir O P2
• Calculated formula: C46 H43 Cl2 Ir O P2
• SMILES: [Ir]12345([P](c6c(cccc6)C(O1)c1c([P]2(c2ccccc2)c2ccccc2)cccc1)(c1ccccc1)c1ccccc1)[CH]1=[CH]3CC[CH]4=[CH]5CC1.ClCCl
• Title of publication: Facile generation of iridium PCcarbeneP pincer complexes via water elimination from an alcohol proligand
• Authors of publication: Sung, Simon; Young, Rowan Drury
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.5803 ± 0.0009 Å
• b: 13.0617 ± 0.0014 Å
• c: 15.0671 ± 0.0017 Å
• α: 90.099 ± 0.003°
• β: 99.829 ± 0.003°
• γ: 112.011 ± 0.004°
• Cell volume: 1897.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No