Information card for entry 7210608

Structure parameters

• Formula: C94 H214 Ca2 Cl4 N50 O83
• Calculated formula: C94 H108 Ca2 Cl4 N50 O83.038
• 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: 22.1854 ± 0.0002 Å
• b: 15.9734 ± 0.0002 Å
• c: 22.9981 ± 0.0003 Å
• α: 90°
• β: 105.02 ± 0.0011°
• γ: 90°
• Cell volume: 7871.53 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2439
• Weighted residual factors for all reflections included in the refinement: 0.2505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No