Information card for entry 7224910

Structure parameters

• Formula: C128 H140 Cl2 N76 O80
• Calculated formula: C128 H140 Cl2 N76 O80.069
• Title of publication: Host‒guest complexes of cucurbit[6]uril with the trypanocide drug diminazene and its degradation product 4-aminobenzamidine
• Authors of publication: Danylyuk, Oksana; Butkiewicz, Helena; Sashuk, Volodymyr
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 4905
• a: 15.6491 ± 0.001 Å
• b: 20.9747 ± 0.0018 Å
• c: 35.1781 ± 0.001 Å
• α: 100.397 ± 0.005°
• β: 99.817 ± 0.004°
• γ: 103.379 ± 0.006°
• Cell volume: 10773.6 ± 1.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.2609
• Residual factor for significantly intense reflections: 0.1567
• Weighted residual factors for significantly intense reflections: 0.3754
• Weighted residual factors for all reflections included in the refinement: 0.4392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No