Information card for entry 7231769

Structure parameters

• Common name: cucurbit[6]uril/(±)-synephrine complex
• Formula: C54 H92 Cl2 N26 O30
• Calculated formula: C54 H72 Cl2 N26 O30
• 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: 14.3239 ± 0.0007 Å
• b: 20.8368 ± 0.0007 Å
• c: 12.9299 ± 0.0006 Å
• α: 90°
• β: 108.378 ± 0.005°
• γ: 90°
• Cell volume: 3662.3 ± 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: 0.0723
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No