Information card for entry 7231771

Structure parameters

• Formula: C44 H73.4 Cl3 Mg N25 O26.7
• Calculated formula: C44 H48 Cl3 Mg N25 O26.7
• 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: 12.6334 ± 0.0003 Å
• b: 16.0589 ± 0.0004 Å
• c: 30.9023 ± 0.0008 Å
• α: 90°
• β: 99.95 ± 0.003°
• γ: 90°
• Cell volume: 6175.1 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.153
• Residual factor for significantly intense reflections: 0.114
• Weighted residual factors for significantly intense reflections: 0.3056
• Weighted residual factors for all reflections included in the refinement: 0.333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No