Information card for entry 1576264

Structure parameters

• Common name: 2ketals-[1,1][3]PCP
• Formula: C46 H44 O4
• Calculated formula: C46 H44 O4
• 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: 11.3613 ± 0.0003 Å
• b: 9.1856 ± 0.0003 Å
• c: 18.8517 ± 0.0005 Å
• α: 90°
• β: 106.68 ± 0.001°
• γ: 90°
• Cell volume: 1884.59 ± 0.09 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 3
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No