Information card for entry 7042469

Structure parameters

• Formula: C53 H37 Cl Ir N5
• Calculated formula: C53 H37 Cl Ir N5
• SMILES: [Ir]123([n]4ccccc4c4c1c1c(cc5c(c1)cccc5)cc4)([n]1c(cccc1)c1[n]3n(cc1)Cc1ccccc1)c1c(c3[n]2cccc3)ccc2c1cc1c(cccc1)c2.[Cl-]
• Title of publication: Near-infrared emitting iridium(iii) complexes for mitochondrial imaging in living cells.
• Authors of publication: Liu, Yuying; Zhang, Peipei; Fang, Xiaoqiang; Wu, Gongqing; Chen, Shuting; Zhang, Zhina; Chao, Hui; Tan, Wenying; Xu, Li
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 4777 - 4785
• a: 33.9838 ± 0.0013 Å
• b: 13.9225 ± 0.0006 Å
• c: 24.0406 ± 0.0011 Å
• α: 90°
• β: 129.356 ± 0.001°
• γ: 90°
• Cell volume: 8795 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No