Information card for entry 1565136

Structure parameters

• Formula: C75 H66 B3 Cl3 N6 O6
• Calculated formula: C75 H66 B3 Cl3 N6 O6
• SMILES: Clc1n2c(C(=c3[n]4c(O[B]5([n]6c(O[B]7([n]8c(=C(c9n7c(Cl)cc9)c7c(cc(cc7C)C)C)ccc8O[B]24c2cc(OC)ccc2)c2cccc(c2)OC)ccc6=C(c2n5c(Cl)cc2)c2c(C)cc(cc2C)C)c2cc(OC)ccc2)cc3)c2c(cc(cc2C)C)C)cc1
• 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: 15.79 ± 0.03 Å
• b: 18.68 ± 0.03 Å
• c: 25.84 ± 0.05 Å
• α: 90°
• β: 93.04 ± 0.16°
• γ: 90°
• Cell volume: 7611 ± 2 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 6
• 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: 0.1956
• Residual factor for significantly intense reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.2238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No