Information card for entry 7121605

Structure parameters

• Formula: C51 H59 Cl Cu2 N17 O17
• Calculated formula: C42 H38 Cl Cu2 N14 O14
• Title of publication: Guest exchange in a porous cucurbit[6]uril-based metal-organic rotaxane framework probed by NMR and X-ray crystallography.
• Authors of publication: Wu, Xue-Song; Wang, Xin-Long; Zhu, Fu-Long; Bao, Hong-Fei; Qin, Chao; Su, Zhong-Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 43
• Pages of publication: 5474 - 5477
• a: 16.418 ± 0.007 Å
• b: 29.213 ± 0.013 Å
• c: 14.052 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6740 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No