Information card for entry 1543947

Structure parameters

• Common name: 1
• Chemical name: Ir1
• Formula: C37 H28 Cl2 F10 Ir N4 O P
• Calculated formula: C37 H28 Cl2 F10 Ir N4 O P
• SMILES: [Ir]123([n]4c(c5c2cc(F)cc5F)cccc4)([n]2c(c4c3cc(F)cc4F)cccc2)[n]2ccc(cc2c2[n]1ccc(c2)CCl)CCl.[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• 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: 10.5808 ± 0.0004 Å
• b: 13.0767 ± 0.0005 Å
• c: 14.3976 ± 0.0006 Å
• α: 93.447 ± 0.003°
• β: 106.228 ± 0.004°
• γ: 97.527 ± 0.003°
• Cell volume: 1886.41 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No