Information card for entry 7210606

Structure parameters

• Formula: C47 H78 Cl N25 O27
• Calculated formula: C47 H52.39 Cl N25 O26.9893
• Title of publication: Host‒guest complexes of cucurbit[6]uril with isoprenaline: the effect of the metal ion on the crystallization pathway and supramolecular architecture
• Authors of publication: Danylyuk, Oksana; Fedin, Vladimir P.; Sashuk, Volodymyr
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 37
• Pages of publication: 7414
• a: 50.5752 ± 0.0014 Å
• b: 50.5752 ± 0.0014 Å
• c: 12.5528 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 27806.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No