Information card for entry 7044233

Structure parameters

• Formula: C44 H29 F10 Ir N5 P
• Calculated formula: C44 H29 F10 Ir N5 P
• SMILES: [Ir]123(c4c(c(cc(c4)F)F)c4[n]2cccc4)([n]2c(c4[n]1cccc4)ccc(N(c1ccccc1)c1ccccc1)c2)c1c(c(F)cc(F)c1)c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A novel phosphorescent iridium(III) complex bearing donor-acceptor-type o−carboranylated ligand for endocellular hypoxia imaging
• Authors of publication: Li, Xiang; Yin, Yongheng; Gao, Pengli; Li, Weijie; Yan, Hong; Lu, Changsheng; Zhao, Qiang
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.9043 ± 0.001 Å
• b: 25.937 ± 0.002 Å
• c: 14.6262 ± 0.0011 Å
• α: 90°
• β: 109.243 ± 0.001°
• γ: 90°
• Cell volume: 4621.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0661
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.657
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No