Information card for entry 1558071

Structure parameters

• Formula: C26 H26 Cl F6 Ir N3 O P
• Calculated formula: C26 H26 Cl F6 Ir N3 O P
• SMILES: Cl[Ir]12345([n]6ccccc6N=[N]1c1ccc(O)cc1)[c]1(c6ccccc6)[c]2([c]3([c]4([c]51C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Ligand-centred redox activation of inert organoiridium anticancer catalysts
• Authors of publication: Zhang, Wen-Ying; Banerjee, Samya; Hughes, George M.; Bridgewater, Hannah E.; Song, Ji-Inn; Breeze, Ben G.; Clarkson, Guy J.; Coverdale, James P. C.; Sanchez-Cano, Carlos; Ponte, Fortuna; Sicilia, Emilia; Sadler, Peter J.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 5466 - 5480
• a: 8.71914 ± 0.00018 Å
• b: 9.9018 ± 0.0002 Å
• c: 15.7288 ± 0.0003 Å
• α: 89.3248 ± 0.0016°
• β: 78.0376 ± 0.0016°
• γ: 88.7062 ± 0.0017°
• Cell volume: 1328.09 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No