Information card for entry 1576263

Structure parameters

• Common name: 2diols-[1,1][2]PCP
• Formula: C30 H32 O6 S2
• Calculated formula: C30 H32 O6 S2
• Title of publication: Macrocyclic Geminal Diols: Synthesis, Structures, Stability and Photophysical Properties
• Authors of publication: Zou, Bo; Chen, Xiaolin; Liu, Haoran; Wen, Sijie; Huang, Jieqing; Wei, Hengshan; Huang, Jinqing; Gu, Yu-Cheng; Xu, Bingjia; Fan, Jun; Jiang, Hua-Wei
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 8.8569 ± 0.0003 Å
• b: 9.1083 ± 0.0003 Å
• c: 16.7941 ± 0.0006 Å
• α: 92.79 ± 0.003°
• β: 91.558 ± 0.003°
• γ: 93.496 ± 0.002°
• Cell volume: 1350.06 ± 0.08 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No