Information card for entry 1549218

Structure parameters

• Formula: C55 H49 B Cl Ir N2
• Calculated formula: C55 H49 B Cl Ir N2
• SMILES: [Ir]12345(Cl)([n]6ccccc6c6[n]1cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)c1ccc(cc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Significant effects of counteranions on the anticancer activity of iridium(iii) complexes.
• Authors of publication: Zhang, Hairong; Guo, Lihua; Tian, Zhenzhen; Tian, Meng; Zhang, Shumiao; Xu, Zhishan; Gong, Peiwei; Zheng, Xiaofeng; Zhao, Jia; Liu, Zhe
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 35
• Pages of publication: 4421 - 4424
• a: 20.4266 ± 0.0018 Å
• b: 9.3782 ± 0.0007 Å
• c: 24.537 ± 0.002 Å
• α: 90°
• β: 108.456 ± 0.002°
• γ: 90°
• Cell volume: 4458.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No