Information card for entry 7129948

Structure parameters

• Formula: C63 H97 N3 O22 Zn2
• Calculated formula: C63 H97 N3 O22 Zn2
• 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: 40.094 ± 0.002 Å
• b: 13.0784 ± 0.001 Å
• c: 18.2044 ± 0.0011 Å
• α: 90°
• β: 109.282 ± 0.003°
• γ: 90°
• Cell volume: 9010.3 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.189
• Residual factor for significantly intense reflections: 0.1083
• Weighted residual factors for significantly intense reflections: 0.2765
• Weighted residual factors for all reflections included in the refinement: 0.355
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No