Information card for entry 7224909

Structure parameters

• Formula: C86 H92 Ca2 Cl5.5 N54 O77
• Calculated formula: C86 H92 Ca2 Cl5.5 N54 O76.99
• 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: 15.8539 ± 0.0003 Å
• b: 19.7194 ± 0.0003 Å
• c: 26.8892 ± 0.0005 Å
• α: 98.389 ± 0.002°
• β: 94.251 ± 0.002°
• γ: 109.497 ± 0.002°
• Cell volume: 7771.3 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.2879
• Weighted residual factors for all reflections included in the refinement: 0.301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No