Information card for entry 1568084

Structure parameters

• Formula: C68 H62 N4 O7 S2
• Calculated formula: C68 H62 N4 O7 S2
• SMILES: O(CC[n+]1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)CC[n+]1ccc(cc1)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.S(=O)(=O)([O-])c1ccc(C)cc1.S(=O)(=O)([O-])c1ccc(C)cc1
• Title of publication: Unveiling upsurge of photogenerated ROS: control of intersystem crossing through tuning aggregation patterns.
• Authors of publication: Wang, Junjun; Li, Hao; Zhu, Yicai; Yang, Mingdi; Huang, Jing; Zhu, Xiaojiao; Yu, Zhi-Peng; Lu, Zhou; Zhou, Hongping
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 323 - 330
• a: 9.0104 ± 0.0004 Å
• b: 13.7067 ± 0.0005 Å
• c: 24.3591 ± 0.0009 Å
• α: 84.789 ± 0.003°
• β: 81.573 ± 0.003°
• γ: 89.49 ± 0.003°
• Cell volume: 2963.6 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No