Information card for entry 1564599

Structure parameters

• Formula: C47.5 H59.5 Cl0.5 N6
• Calculated formula: C47.5 H59.5 Cl0.5 N6
• SMILES: ClCCCCC.N12[C@H]3[C@H](N(Cc4ccc(CN5[C@H]6[C@H](N(Cc7ccc(cc7)CN7[C@H]8[C@H](N(Cc9ccc(cc9)C1)C7)CCCC8)C5)CCCC6)cc4)C2)CCCC3
• 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: 34.933 ± 0.002 Å
• b: 11.774 ± 0.0006 Å
• c: 22.6543 ± 0.0013 Å
• α: 90°
• β: 114.401 ± 0.003°
• γ: 90°
• Cell volume: 8485.4 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1702
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.2764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No