Information card for entry 1557087

Structure parameters

• Formula: C39 H34 F6 N3 O P
• Calculated formula: C39 H34 F6 N3 O P
• SMILES: OCC[n+]1ccc(c2ccccc12)/C=C/c1cc2n(c3c(c2cc1)ccc(N(c1ccccc1)c1ccccc1)c3)CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Highly efficient singlet oxygen generation, two-photon photodynamic therapy and melanoma ablation by rationally designed mitochondria-specific near-infrared AIEgens
• Authors of publication: Zheng, Zheng; Liu, Haixiang; Zhai, Shaodong; Zhang, Haoke; Shan, Guogang; Kwok, Ryan T. K.; Ma, Chao; Sung, Herman H. Y.; Williams, Ian D.; Lam, Jacky W. Y.; Wong, Kam Sing; Hu, Xianglong; Tang, Ben Zhong
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 2494 - 2503
• a: 9.3923 ± 0.0003 Å
• b: 29.4208 ± 0.0008 Å
• c: 11.9664 ± 0.0003 Å
• α: 90°
• β: 102.511 ± 0.003°
• γ: 90°
• Cell volume: 3228.14 ± 0.16 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No