Information card for entry 4127096

Structure parameters

• Formula: C20 H14 Br N O
• Calculated formula: C20 H14 Br N O
• SMILES: Brc1ccc(C(=C\c2ccc3cc(OC)ccc3c2)/C#N)cc1
• Title of publication: Multiple yet Controllable Photoswitching in a Single AIEgen System.
• Authors of publication: Wei, Peifa; Zhang, Jing-Xuan; Zhao, Zheng; Chen, Yuncong; He, Xuewen; Chen, Ming; Gong, Junyi; Sung, Herman H.-Y.; Williams, Ian D.; Lam, Jacky W. Y.; Tang, Ben Zhong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 8.9865 ± 0.0004 Å
• b: 9.1599 ± 0.0005 Å
• c: 10.2998 ± 0.0005 Å
• α: 92.973 ± 0.004°
• β: 93.628 ± 0.004°
• γ: 109.163 ± 0.005°
• Cell volume: 796.87 ± 0.07 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0211
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No