Information card for entry 7240245

Structure parameters

• Formula: C132 H292.5 Cl2.5 N88 O123
• Calculated formula: C132 H132 Cl2.5 N88 O123.039
• Title of publication: A three-in-one crystal of mixed sized cucurbit[n]uril homologues
• Authors of publication: Danylyuk, Oksana; Sashuk, Volodymyr
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 20.3464 ± 0.0001 Å
• b: 37.9267 ± 0.0003 Å
• c: 30.4684 ± 0.0002 Å
• α: 90°
• β: 97.04 ± 0.001°
• γ: 90°
• Cell volume: 23334.3 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.291
• Weighted residual factors for all reflections included in the refinement: 0.3138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No