Information card for entry 7108881

Structure parameters

• Common name: cucurbit(6)uril/dimerized adrenaline inclusion complex
• Formula: C72 H134 Cl6 N28 O44
• Calculated formula: C72 H125.192 Cl6 N28 O43.61
• 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: 12.7909 ± 0.0002 Å
• b: 14.3424 ± 0.0002 Å
• c: 15.1838 ± 0.0003 Å
• α: 79.1383 ± 0.001°
• β: 72.6759 ± 0.001°
• γ: 73.2359 ± 0.001°
• Cell volume: 2530.05 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No