Information card for entry 4129002

Structure parameters

• Formula: C47 H33 N3 S2
• Calculated formula: C47 H33 N3 S2
• SMILES: s1c(ccc1/C(=C/c1sc(cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)C#N)c1ccc(N(c2ccccc2)c2ccccc2)cc1
• Title of publication: Functionalized Acrylonitriles with Aggregation-Induced Emission: Structure Tuning by Simple Reaction-Condition Variation, Efficient Red Emission, and Two-Photon Bioimaging.
• Authors of publication: Niu, Guangle; Zheng, Xiuli; Zhao, Zheng; Zhang, Haoke; Wang, Jianguo; He, Xuewen; Chen, Yuncong; Shi, Xiujuan; Ma, Chao; Kwok, Ryan T. K.; Lam, Jacky W. Y.; Sung, Herman H. Y.; Williams, Ian D.; Wong, Kam Sing; Wang, Pengfei; Tang, Ben Zhong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 38
• Pages of publication: 15111 - 15120
• a: 9.2363 ± 0.0016 Å
• b: 8.7977 ± 0.0009 Å
• c: 45.59 ± 0.01 Å
• α: 90°
• β: 106.45 ± 0.02°
• γ: 90°
• Cell volume: 3552.9 ± 1.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0821
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No