Information card for entry 1564600

Structure parameters

• Formula: C47 H64.5 Cl0.5 N6
• Calculated formula: C47 H64.5 Cl0.5 N6
• Title of publication: Tuning the porosity of triangular supramolecular adsorbents for superior haloalkane isomer separations
• Authors of publication: Hua, Bin; Ding, Yanjun; Alimi, Lukman O.; Moosa, Basem; Zhang, Gengwu; Baslyman, Walaa S.; Sessler, Jonathan; Khashab, Niveen M.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 17.8982 ± 0.0005 Å
• b: 41.8156 ± 0.0012 Å
• c: 5.6166 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4203.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No