Information card for entry 7129947

Structure parameters

• Formula: C68 H108 N2 O20
• Calculated formula: C68 H108 N2 O20
• Title of publication: 2D and 3D metal-organic frameworks constructed with a mechanically rigidified [3]rotaxane ligand.
• Authors of publication: Li, Xia; Xie, Jialin; Du, Zhenglin; Yu, Ruiyang; Jia, Jianhua; Chen, Zhong; Zhu, Kelong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• a: 13.1611 ± 0.0002 Å
• b: 14.9762 ± 0.0003 Å
• c: 19.1811 ± 0.0004 Å
• α: 78.268 ± 0.002°
• β: 81.41 ± 0.002°
• γ: 77.789 ± 0.002°
• Cell volume: 3595.51 ± 0.12 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2435
• Weighted residual factors for all reflections included in the refinement: 0.2576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No