Information card for entry 1543948

Structure parameters

• Formula: C35 H26 Cl2 F10 Ir N4 O2 P
• Calculated formula: C35 H26 Cl2 F10 Ir N4 O2 P
• SMILES: [Ir]123([n]4c(c5c2cc(F)cc5F)cccc4)([n]2c(c4c3cc(F)cc4F)cccc2)[n]2ccc(cc2c2[n]1ccc(c2)CO)CO.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Targeting cancer cell metabolism with mitochondria-immobilized phosphorescent cyclometalated iridium(iii) complexes
• Authors of publication: Cao, Jian-Jun; Tan, Cai-Ping; Chen, Mu-He; Wu, Na; Yao, De-Yang; Liu, Xing-Guo; Ji, Liang-Nian; Mao, Zong-Wan
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 631
• a: 9.3965 ± 0.0001 Å
• b: 39.4086 ± 0.0006 Å
• c: 9.8195 ± 0.0002 Å
• α: 90°
• β: 104.761 ± 0.002°
• γ: 90°
• Cell volume: 3516.18 ± 0.1 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: 0.0325
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No