Information card for entry 1544706

Structure parameters

• Formula: C83 H140 F3 N17 O13 S
• Calculated formula: C83 H140 F3 N17 O13 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.O=C1N2[C@H]3[C@H](N1CN1[C@H]4[C@H](N(C1=O)CN1[C@H]5[C@H](N(C1=O)CN1[C@H]6[C@H](N(C1=O)CN1[C@H]7[C@H](N(C1=O)CN1[C@H]8[C@H](N(C1=O)CN1[C@H]9[C@H](N(C1=O)CN1[C@H]%10[C@H](N(C1=O)C2)CCCC%10)CCCC9)CCCC8)CCCC7)CCCC6)CCCC5)CCCC4)CCCC3.OC.OC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution
• Authors of publication: Kaabel, Sandra; Adamson, Jasper; Topić, Filip; Kiesilä, Anniina; Kalenius, Elina; Öeren, Mario; Reimund, Mart; Prigorchenko, Elena; Lõokene, Aivar; Reich, Hans J.; Rissanen, Kari; Aav, Riina
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 2184
• a: 20.27229 ± 0.00012 Å
• b: 20.7328 ± 0.00013 Å
• c: 21.02695 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8837.66 ± 0.09 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No