Information card for entry 1569687

Structure parameters

• Formula: C23 H29.5 Cl N1.5 O
• Calculated formula: C23 H29.5 Cl N1.5 O
• SMILES: [Cl-].C1(C2CC3CC1CC(C2)C3)[n+]1ccc(cc1)c1ccc(cc1)C.N#CC.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: 10.1283 ± 0.0006 Å
• b: 15.0534 ± 0.0008 Å
• c: 15.6108 ± 0.0009 Å
• α: 105.878 ± 0.002°
• β: 105.252 ± 0.002°
• γ: 108.949 ± 0.002°
• Cell volume: 1996.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No