Information card for entry 7123105

Structure parameters

• Formula: C33 H23 Br N4 O
• Calculated formula: C33 H23 Br N4 O
• Title of publication: Rational design and synthesis of yellow-light emitting triazole fluorophores with AIE and mechanochromic properties
• Authors of publication: Shi, Xiaodong; Lai, Qi; Liu, Qing; Zhao, Kai; Shan, Chuan; Wojtas, Lukasz; Zheng, Qing-Chuan; Song, Zhiguang
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 14.7956 ± 0.0004 Å
• b: 9.9124 ± 0.0003 Å
• c: 17.6965 ± 0.0004 Å
• α: 90°
• β: 95.286 ± 0.001°
• γ: 90°
• Cell volume: 2584.33 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0287
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No