Information card for entry 7129946

Structure parameters

• Formula: C80 H108 N6 O20 Zn2
• Calculated formula: C80 H108 N6 O20 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: 14.5555 ± 0.0008 Å
• b: 14.5616 ± 0.0008 Å
• c: 19.0686 ± 0.001 Å
• α: 90°
• β: 93.536 ± 0.002°
• γ: 90°
• Cell volume: 4033.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.1022
• Weighted residual factors for significantly intense reflections: 0.2897
• Weighted residual factors for all reflections included in the refinement: 0.3228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No