Information card for entry 1549375

Structure parameters

• Formula: C54 H33 Cl Ir N6 S2
• Calculated formula: C54 H33 Cl Ir N6 S2
• SMILES: [Ir]123([n]4c(c5c2cccc5)ccc2ccccc42)([n]2c(c4c3cccc4)ccc3c2cccc3)[n]2ccc(cc2c2[n]1ccc(c2)c1sc2ccccc2n1)c1sc2ccccc2n1.[Cl-]
• Title of publication: Oncosis-inducing cyclometalated iridium(iii) complexes.
• Authors of publication: Guan, Ruilin; Chen, Yu; Zeng, Leli; Rees, Thomas W.; Jin, Chengzhi; Huang, Juanjuan; Chen, Zhe-Sheng; Ji, Liangnian; Chao, Hui
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 5183 - 5190
• a: 14.6864 ± 0.0004 Å
• b: 15.1284 ± 0.0005 Å
• c: 29.6362 ± 0.0007 Å
• α: 90°
• β: 99.037 ± 0.001°
• γ: 90°
• Cell volume: 6502.9 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No