Information card for entry 7123431

Structure parameters

• Formula: C84 H84 N12
• Calculated formula: C84 H84 N12
• 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: 16.3765 ± 0.0004 Å
• b: 16.3765 ± 0.0004 Å
• c: 61.2246 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14220 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2201
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No