Information card for entry 7108880

Structure parameters

• Common name: cucurbit(6)uril/neutral adrenaline inclusion complex
• Formula: C54 H98 N26 O36
• Calculated formula: C54 H62 N26 O35.561
• 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: 12.461 ± 0.0002 Å
• b: 15.7685 ± 0.0002 Å
• c: 19.4788 ± 0.0003 Å
• α: 90°
• β: 102.946 ± 0.002°
• γ: 90°
• Cell volume: 3730.13 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.2355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No