Information card for entry 1558068

Structure parameters

• Formula: C26 H26 I2 Ir N3
• Calculated formula: C26 H26 I2 Ir N3
• SMILES: [Ir]12345(I)([N](=Nc6[n]1cccc6)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)c1ccccc1.[I-]
• 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: 9.1942 ± 0.0001 Å
• b: 8.2158 ± 0.0001 Å
• c: 33.7933 ± 0.0003 Å
• α: 90°
• β: 95.783 ± 0.001°
• γ: 90°
• Cell volume: 2539.68 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No