Information card for entry 1557088

Structure parameters

• Formula: C27 H22 N2 O
• Calculated formula: C27 H22 N2 O
• SMILES: c1c(ccc2c1n(CC)c1c2ccc(N(c2ccccc2)c2ccccc2)c1)C=O
• 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: 9.53897 ± 0.0001 Å
• b: 23.141 ± 0.0002 Å
• c: 9.5721 ± 0.0001 Å
• α: 90°
• β: 107.33 ± 0.0012°
• γ: 90°
• Cell volume: 2017.04 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.036
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No