Information card for entry 1576671

Structure parameters

• Formula: C98 H88 Cl I2 N52 O24 S2
• Calculated formula: C98 H88 Cl I2 N52 O24 S2
• Title of publication: A cucurbit[8]uril-triggered ionic photosensitizer in solution and solid states: selective control of ¹O₂ and O₂˙^- generation.
• Authors of publication: Nie, Haigen; Tan, Jiao; Luo, Yi; Ni, Xin-Long
• Journal of publication: Chemical science
• Year of publication: 2026
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 4137 - 4144
• a: 18.355 ± 0.0004 Å
• b: 27.2455 ± 0.0006 Å
• c: 34.3754 ± 0.0007 Å
• α: 90°
• β: 99.767 ± 0.002°
• γ: 90°
• Cell volume: 16941.7 ± 0.6 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.1063
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No