Information card for entry 1544705

Structure parameters

• Formula: C82 H140 I N16 O14 P
• Calculated formula: C82 H140 I0.9995 N16 O13.998 P
• 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: 20.1263 ± 0.0003 Å
• b: 21.3089 ± 0.0003 Å
• c: 20.7811 ± 0.0002 Å
• α: 90°
• β: 90.0371 ± 0.0012°
• γ: 90°
• Cell volume: 8912.4 ± 0.2 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No