Information card for entry 1572215

Structure parameters

• Formula: C42 H6 F20 N4 O3 S
• Calculated formula: C42 H6 F20 N4 O3 S
• Title of publication: More is different: progressive β-thiolation induced-porphyrin aggregation switches singlet oxygen photosensitization.
• Authors of publication: Zhu, Mengliang; Zhang, Hang; Yao, Yuhang; Wen, Mingpu; Ran, Guangliu; Yu, Yi; Zhang, Ruijing; Liang, Xing-Jie; Zhang, Jing; Zhang, Wenkai; Zhang, Jun-Long
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 34
• Pages of publication: 13841 - 13852
• a: 12.5483 ± 0.0003 Å
• b: 11.9429 ± 0.0003 Å
• c: 15.1906 ± 0.0005 Å
• α: 90°
• β: 102.609 ± 0.003°
• γ: 90°
• Cell volume: 2221.61 ± 0.11 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.1016
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.2356
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No