Information card for entry 7044484

Structure parameters

• Formula: C29.5 H41 Cl2 F6 Ir N2 O0.5 P
• Calculated formula: C29.5 H41 Cl2 F6 Ir N2 O0.5 P
• SMILES: [Ir]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)(Cl)[n]1ccccc1C(C)=[N]5c1c(C(C)C)cccc1C(C)C.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Novel half-sandwich iridium(III) imino-pyridyl complexes showing remarkable in vitro anticancer activity
• Authors of publication: Li, Juanjuan; Guo, Lihua; Tian, Zhenzhen; Tian, Meng; zhang, shumiao; Xu, Ke; Qian, Yuchuan; Liu, Zhe
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 14.0362 ± 0.0007 Å
• b: 29.3317 ± 0.0014 Å
• c: 32.4846 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13374.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No