Information card for entry 7113319

Structure parameters

• Formula: C39 H27 Cl2 F6 Ir N5 P S2
• Calculated formula: C39 H27 Cl2 F6 Ir N5 P S2
• SMILES: [P](F)(F)(F)(F)(F)[F-].c1cccc2c3c(ccs3)[Ir]34([n]12)([n]1c2ccccc2ccc1c1[n]3ccc2c3ccccc3[nH]c12)c1c(scc1)c1[n]4cccc1.ClCCl
• Title of publication: Cyclometalated iridium(III)-beta-carboline complexes as potent autophagy-inducing agents
• Authors of publication: Liang He; Si-Yan Liao; Cai-Ping Tan; Yi-Ying Lu; Cui-Xia Xu; Liang-Nian Ji; Zong-Wan Mao
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5611
• a: 11.6899 ± 0.0003 Å
• b: 34.815 ± 0.0008 Å
• c: 10.7405 ± 0.0003 Å
• α: 90°
• β: 110.59 ± 0.003°
• γ: 90°
• Cell volume: 4092 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0419
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No