Information card for entry 7712054

Structure parameters

• Formula: C86 H52 Ir N5 O2
• Calculated formula: C86 H52 Ir N5 O2
• SMILES: [Ir]123(OC(=O)c4[n]1ccc1c4cccc1)([n]1c(n(c4ccccc4)c4c1cccc4)c1c2cc2c(C4(c5c(c6c4cccc6)cccc5)c4c2cccc4)c1)[n]1c2c(n(c1c1c3cc3c(c1)C1(c4c(c5c1cccc5)cccc4)c1c3cccc1)c1ccccc1)cccc2
• 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: 16.8482 ± 0.0008 Å
• b: 18.347 ± 0.0009 Å
• c: 22.5335 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6965.4 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297.15 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No