Information card for entry 1558069

Structure parameters

• Formula: C21 H24 I2 Ir N3
• Calculated formula: C21 H24 I2 Ir N3
• SMILES: [Ir]12345([n]6c(N=[N]1c1ccccc1)cccc6)(I)[c]1([c]4([c]2([c]3([c]51C)C)C)C)C.[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: 31.7681 ± 0.0004 Å
• b: 8.7023 ± 0.0001 Å
• c: 16.6407 ± 0.0002 Å
• α: 90°
• β: 94.935 ± 0.001°
• γ: 90°
• Cell volume: 4583.36 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No