Information card for entry 7123432

Structure parameters

• Formula: C81 H111 N17 O3
• Calculated formula: C81 H111 N17 O3
• Title of publication: Shape-persistent pyrrole-based covalent organic cages: synthesis, structure and selective gas adsorption properties
• Authors of publication: Wang, Fei; Sikma, Eric; Duan, Zhiming; Sarma, Tridib; Lei, Chuanhu; Zhang, Zhan; Humphrey, Simon M.; Sessler, Jonathan L.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 17.3339 ± 0.0003 Å
• b: 17.3339 ± 0.0003 Å
• c: 23.8668 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6210.37 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No