Information card for entry 7712053

Structure parameters

• Formula: C66 H48 Ir N5 O2
• Calculated formula: C66 H48 Ir N5 O2
• SMILES: [Ir]123(OC(=O)c4[n]1c1ccccc1cc4)([n]1c4c(n(c5ccccc5)c1c1c3cc3c5ccccc5C(c3c1)(C)C)cccc4)[n]1c3ccccc3n(c3ccccc3)c1c1c2cc2c(C(C)(c3c2cccc3)C)c1
• Title of publication: AIE-active Ir(III) complexes as type-I dominant photosensitizers for efficient photodynamic therapy.
• Authors of publication: Tong, Jialin; Yang, Xinyue; Song, Xiaoxian; Liang, Jie; Huang, Shanshan; Mao, Huiting; Akhtar, Mansoor; Liu, Ao; Shan, Guo-Gang; Li, Guangfu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 1105 - 1112
• a: 19.1462 ± 0.0011 Å
• b: 14.077 ± 0.0008 Å
• c: 22.2847 ± 0.0013 Å
• α: 90°
• β: 104.354 ± 0.003°
• γ: 90°
• Cell volume: 5818.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.01 K
• Number of distinct elements: 5
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No