Information card for entry 4037023

Structure parameters

• Formula: C50.5 H72 Cl N21 O14.5
• Calculated formula: C50.5005 H72.002 Cl N21 O14.5005
• Title of publication: A Cucurbituril Derivative That Exhibits Cation-Modulated Self-Assembly.
• Authors of publication: Ustrnul, Lukas; Babiak, Michal; Kulhanek, Petr; Sindelar, Vladimir
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 14
• Pages of publication: 6075 - 6080
• a: 23.5029 ± 0.0003 Å
• b: 23.79 ± 0.0003 Å
• c: 24.7243 ± 0.0003 Å
• α: 90°
• β: 107.408 ± 0.002°
• γ: 90°
• Cell volume: 13191 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0687
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No