Information card for entry 7706098

Structure parameters

• Formula: C54 H45 N12 Ni3 O19.5
• Calculated formula: C54 H42 N12 Ni3 O18
• Title of publication: MOFs assembled from <i>C</i>₃ symmetric ligands: structure, iodine capture and role as bifunctional catalysts towards the oxidation-Knoevenagel cascade reaction.
• Authors of publication: Zhang, Ying-Ying; Liu, Qing; Zhang, Lin-Yan; Bao, Yu-Mei; Tan, Jing-Yi; Zhang, Na; Zhang, Jian-Yong; Liu, Zhen-Jiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 647 - 659
• a: 10.144 ± 0.002 Å
• b: 26.077 ± 0.005 Å
• c: 15.602 ± 0.003 Å
• α: 90°
• β: 101.362 ± 0.007°
• γ: 90°
• Cell volume: 4046.2 ± 1.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 0.591
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No