Information card for entry 1576261

Structure parameters

• Common name: 2diols-[1,1][3]PCP
• Formula: C46 H44 O6
• Calculated formula: C46 H44 O6
• 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: 9.6955 ± 0.0008 Å
• b: 12.4871 ± 0.0009 Å
• c: 15.6271 ± 0.0011 Å
• α: 90°
• β: 90.093 ± 0.003°
• γ: 90°
• Cell volume: 1891.9 ± 0.2 ų
• Cell temperature: 260 K
• Ambient diffraction temperature: 260 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No