Information card for entry 7108879

Structure parameters

• Common name: cucurbit(6)uril/adrenaline exclusion complex
• Formula: C45 H78 Cl N25 O29
• Calculated formula: C45 H70.812 Cl N25 O29
• Title of publication: Kinetic trapping of the host-guest association intermediate and its transformation into a thermodynamic inclusion complex
• Authors of publication: Oksana Danylyuk; Vladimir P. Fedin; Volodymyr Sashuk
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 18
• Pages of publication: 1859 - 1861
• a: 12.6226 ± 0.0002 Å
• b: 15.7655 ± 0.0003 Å
• c: 31.0112 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6171.28 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1164
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No