Information card for entry 1569684

Structure parameters

• Formula: C12 H11 N
• Calculated formula: C12 H11 N
• 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: 21.5986 ± 0.0012 Å
• b: 10.9746 ± 0.0006 Å
• c: 7.7065 ± 0.0004 Å
• α: 90°
• β: 93.459 ± 0.003°
• γ: 90°
• Cell volume: 1823.39 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.1405
• Residual factor for significantly intense reflections: 0.1129
• Weighted residual factors for significantly intense reflections: 0.3267
• Weighted residual factors for all reflections included in the refinement: 0.3468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No