Information card for entry 7206182

Structure parameters

• Formula: C104 H164 I6 K6 N60 O67
• Calculated formula: C104 H102 I6 K6 N60 O47
• Title of publication: Stable cucurbit[5]uril MOF structures as ‘beaded’ rings built on a p-hydroxybenzoic acid template—a small molecule absorption material
• Authors of publication: Feng, Xing; Chen, Kai; Zhang, Yun-Qian; Xue, Sai-Feng; Zhu, Qiang-Jiang; Tao, Zhu; Day, Anthony I.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 5049
• a: 23.702 ± 0.003 Å
• b: 33.368 ± 0.005 Å
• c: 20.051 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15858 ± 4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No