Information card for entry 7045204

Structure parameters

• Common name: NO.1
• Formula: C42 H126 Ca1.5 Cd2 Cl8 N28 O56
• Calculated formula: C42 H39 Ca1.5 Cd2 Cl8 N28 O20
• Title of publication: Coordination supramolecular assemblies of a monohydroxycucurbit[7]uril and their potential applications in gas sorption.
• Authors of publication: Gao, Rui Han; Hua, Zi-Yi; Chen, Kai; Xu, Jing; Zhu, Qian-Jiang; Tao, Zhu; Zhao, Jiang-Lin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 6
• Pages of publication: 1942 - 1947
• a: 16.856 ± 0.006 Å
• b: 17.205 ± 0.007 Å
• c: 29.292 ± 0.01 Å
• α: 90°
• β: 94.685 ± 0.006°
• γ: 90°
• Cell volume: 8467 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.2048
• Residual factor for significantly intense reflections: 0.166
• Weighted residual factors for significantly intense reflections: 0.4153
• Weighted residual factors for all reflections included in the refinement: 0.4337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No