Information card for entry 1557795

Structure parameters

• Formula: C31 H21 F Ir N3 O
• Calculated formula: C31 H21 F Ir N3 O
• SMILES: [Ir]123(Oc4c5[n]1cccc5c(F)cc4)([n]1ccccc1c1ccccc21)[n]1c(c2c3cccc2)cccc1
• Title of publication: Highly cytotoxic, cyclometalated iridium(iii)-5-fluoro-8-quinolinol complexes as cancer cell mitochondriotropic agents
• Authors of publication: Qin, Li-Qin; Zou, Bi-Qun; Qin, Qi-Pin; Wang, Zhen-Feng; Yang, Lin; Tan, Ming-Xiong; Liang, Chun-Jie; Liang, Hong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 19
• Pages of publication: 7832 - 7837
• a: 11.4485 ± 0.0007 Å
• b: 9.3218 ± 0.0006 Å
• c: 23.3115 ± 0.0014 Å
• α: 90°
• β: 92.268 ± 0.002°
• γ: 90°
• Cell volume: 2485.9 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0434
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No