Information card for entry 7712052

Structure parameters

• Formula: C66 H48 Ir N5 O2
• Calculated formula: C66 H48 Ir N5 O2
• SMILES: [Ir]123([n]4c(c5c(cc4)cccc5)C(=O)O1)([n]1c(n(c4c1cccc4)c1ccccc1)c1c2cc2c(c1)C(c1ccccc21)(C)C)[n]1c(n(c2ccccc12)c1ccccc1)c1c3cc2c(c1)C(c1c2cccc1)(C)C
• 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: 17.0548 ± 0.0008 Å
• b: 18.1638 ± 0.0008 Å
• c: 19.8406 ± 0.0009 Å
• α: 90°
• β: 97.298 ± 0.003°
• γ: 90°
• Cell volume: 6096.4 ± 0.5 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: 0.0533
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No