Information card for entry 4127097

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: 6.66937 ± 0.00016 Å
• b: 34.1143 ± 0.0008 Å
• c: 6.96815 ± 0.00015 Å
• α: 90°
• β: 96.866 ± 0.002°
• γ: 90°
• Cell volume: 1574.03 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0318
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.063
• 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