Information card for entry 1575936

Structure parameters

• Chemical name: bth
• Formula: C90 H98 N4 O12 S2
• Calculated formula: C90 H94 N4 O12 S2
• Title of publication: Macrocycle formation-mediated augmentation in reactive oxygen species production.
• Authors of publication: Liu, Ao; Xin, Youtao; Zhu, Yong-Kang; Jin, Yuan-Hang; Yang, Yue; Chen, Hongzhu; Li, Meng-Hao; Lou, Xin-Yue; Wang, Xin; Gao, Hui; Yang, Ying-Wei
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 44
• Pages of publication: 20968 - 20977
• a: 9.47 ± 0.0004 Å
• b: 13.1031 ± 0.0004 Å
• c: 21.8976 ± 0.0008 Å
• α: 75.406 ± 0.001°
• β: 81.819 ± 0.001°
• γ: 69.724 ± 0.001°
• Cell volume: 2462.06 ± 0.16 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.1081
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No