Information card for entry 7044525

Structure parameters

• Formula: C55 H45 Cl Ir O P3
• Calculated formula: C55 H45 Cl Ir O P3
• SMILES: [IrH]12(Cl)([P](c3c(C2(O)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)cccc3)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 12.6314 ± 0.0007 Å
• b: 18.2527 ± 0.0012 Å
• c: 21.5647 ± 0.0014 Å
• α: 102.884 ± 0.002°
• β: 99.609 ± 0.002°
• γ: 97.872 ± 0.002°
• Cell volume: 4699.6 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1156
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections: 0.1455
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9423
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No