Information card for entry 7122777

Structure parameters

• Formula: C29 H28 N4 O4
• Calculated formula: C29 H28 N4 O4
• Title of publication: Aggregation-induced emission (AIE)-active molecules bearing singlet oxygen generation activities: the tunable singlet-triplet energy gap matters
• Authors of publication: Zhang, Chengkai; Zhao, Yanqian; Li, Dandan; Liu, Jiejie; Han, Heguo; He, Daoyu; Tian, Xiaohe; Li, Shengli; Wu, Jieying; Tian, Yupeng
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 22.944 ± 0.003 Å
• b: 22.21 ± 0.003 Å
• c: 10.0282 ± 0.0014 Å
• α: 90°
• β: 91.284 ± 0.002°
• γ: 90°
• Cell volume: 5108.9 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1892
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No