Information card for entry 7231768

Structure parameters

• Common name: cucurbit[6]uril/(-)-ephedrine complex
• Formula: C56 H85 Cl2 N26 O22.6
• Calculated formula: C56 H80 Cl2 N26 O22.621
• Title of publication: Host‒guest complexes of cucurbit[6]uril with phenethylamine-type stimulants
• Authors of publication: Danylyuk, Oksana
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 47
• Pages of publication: 7642
• a: 12.4801 ± 0.0001 Å
• b: 23.2176 ± 0.0002 Å
• c: 23.4275 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6788.3 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No