Information card for entry 1565137

Structure parameters

• Formula: C50 H44 B2 Cl2 N4 O4
• Calculated formula: C50 H44 B2 Cl2 N4 O4
• SMILES: c12C(=c3[n]4c(cc3)O[B]3([n]5c(=C(c6ccc(Cl)n36)c3c(cc(cc3C)C)C)ccc5O[B]4(c3cccc(c3)OC)n1c(cc2)Cl)c1cccc(c1)OC)c1c(cc(cc1C)C)C
• Title of publication: Orthogonally aligned cyclic BODIPY arrays with long-lived triplet excited states as efficient heavy-atom-free photosensitizers
• Authors of publication: Zhu, Zhaoyang; Zhang, Xue; Guo, Xing; Wu, Qinghua; Li, Zhongxin; Yu, Changjiang; Hao, Erhong; Jiao, Lijuan; Zhao, Jianzhang
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 24.918 ± 0.0013 Å
• b: 13.8086 ± 0.0006 Å
• c: 14.4975 ± 0.0005 Å
• α: 90°
• β: 114.175 ± 0.003°
• γ: 90°
• Cell volume: 4550.9 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300.02 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No