Information card for entry 1569686

Structure parameters

• Formula: C22 H27 Cl N O0.5
• Calculated formula: C22 H27 Cl N O0.5
• SMILES: [Cl-].C12(CC3CC(C1)CC(C2)C3)[n+]1ccc(cc1)c1ccc(cc1)C.O
• Title of publication: Solvent-controlled formation of alkali and alkali-earth-secured cucurbituril/guest trimers.
• Authors of publication: Lončarić, Doroteja; Movahedifar, Fahimeh; Štoček, Jakub Radek; Dračínský, Martin; Cvačka, Josef; Guan, Shanshan; Bythell, Benjamin J.; Císařová, Ivana; Masson, Eric; Kaleta, Jiří
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 35
• Pages of publication: 9258 - 9266
• a: 18.5283 ± 0.0004 Å
• b: 9.7746 ± 0.0002 Å
• c: 20.5 ± 0.0004 Å
• α: 90°
• β: 98.901 ± 0.001°
• γ: 90°
• Cell volume: 3667.98 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No