Information card for entry 1557796

Structure parameters

• Formula: C29 H27 F Ir N5 O3
• Calculated formula: C29 H27 F Ir N5 O3
• SMILES: [Ir]123(Oc4ccc(F)c5ccc[n]1c45)([n]1n(ccc1)c1ccccc31)[n]1n(c3c2cccc3)ccc1.OC.OC
• 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: 10.7444 ± 0.0008 Å
• b: 22.9897 ± 0.0012 Å
• c: 10.6487 ± 0.0006 Å
• α: 90°
• β: 96.221 ± 0.006°
• γ: 90°
• Cell volume: 2614.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0746
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No