Information card for entry 7207676

Structure parameters

• Formula: C32 H26 N2 O4 S
• Calculated formula: C32 H26 N2 O4 S
• SMILES: c12ccccc1cc1ccccc1c2C(=O)Nc1ccc(c(c1)c1nc2c(cccc2)s1)O.CC(=O)OCC
• Title of publication: A small change in molecular structure, a big difference in the AIEE mechanism.
• Authors of publication: Cai, Minmin; Gao, Zhiqiang; Zhou, Xinhui; Wang, Xupeng; Chen, Shufen; Zhao, Yuezhi; Qian, Yan; Shi, Naien; Mi, Baoxiu; Xie, Linghai; Huang, Wei
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 5289 - 5296
• a: 9.119 ± 0.007 Å
• b: 10.382 ± 0.008 Å
• c: 15.374 ± 0.011 Å
• α: 105.468 ± 0.009°
• β: 95.318 ± 0.009°
• γ: 100.648 ± 0.01°
• Cell volume: 1363.1 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No