Information card for entry 7112300

Structure parameters

• Common name: cucurbit(6)uril/adrenaline inclusion complex
• Formula: C54 H94 Cl2 N26 O33
• Calculated formula: C54 H68 Cl2 N26 O32.78
• Title of publication: Kinetic trapping of the host-guest association intermediate and its transformation into a thermodynamic inclusion complex.
• Authors of publication: Danylyuk, Oksana; Fedin, Vladimir P.; Sashuk, Volodymyr
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 18
• Pages of publication: 1859 - 1861
• a: 12.8019 ± 0.0002 Å
• b: 20.4511 ± 0.0004 Å
• c: 27.5592 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7215.4 ± 0.2 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: 0.0837
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108878
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No