Information card for entry 1550669

Structure parameters

• Formula: C57 H12 N6 O38 Zr6
• Calculated formula: C57 H12 N6 O38 Zr6
• Title of publication: Constructing New Metal-Organic Frameworks with Complicated Ligands Generated from “One-Pot” In Situ Reactions
• Authors of publication: Kong, Xiang-Jing; He, Tao; Zhang, Yongzheng; Wu, Xue-Qian; Wang, Si-Nan; Xu, Ming-Ming; Si, Guang-Rui; Li, Jian-Rong Jeff
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 19.225 ± 0.002 Å
• b: 19.225 ± 0.002 Å
• c: 19.225 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7105.6 ± 1.3 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 229
• Hermann-Mauguin space group symbol: I m -3 m
• Hall space group symbol: -I 4 2 3
• Residual factor for all reflections: 0.1529
• Residual factor for significantly intense reflections: 0.1155
• Weighted residual factors for significantly intense reflections: 0.3515
• Weighted residual factors for all reflections included in the refinement: 0.4127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No