Information card for entry 1553881

Structure parameters

• Formula: C72 H112 Cl2 N28 O26
• Calculated formula: C72 H84 N28 O22
• Title of publication: Multiple noncovalent interaction constructed polymeric supramolecular crystals: recognition of butyl viologen by para-dicyclohexanocucurbit[6]uril and α,α′,δ,δ′-tetramethylcucurbit[6]uril
• Authors of publication: Xiao, Zhi-You; Lin, Rui-Lian; Tao, Zhu; Liu, Qing-Yun; Liu, Jing-Xin; Xiao, Xin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 2422
• a: 24.1839 ± 0.0009 Å
• b: 31.5567 ± 0.0009 Å
• c: 12.6112 ± 0.0003 Å
• α: 90°
• β: 104.99 ± 0.003°
• γ: 90°
• Cell volume: 9296.9 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1978
• Residual factor for significantly intense reflections: 0.1121
• Weighted residual factors for significantly intense reflections: 0.2997
• Weighted residual factors for all reflections included in the refinement: 0.347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No