Information card for entry 4349831

Structure parameters

• Formula: C114 H80 Mg3 N2 O18
• Calculated formula: C114 H80 Mg3 N2 O18
• Title of publication: A 2D porous pentiptycene-based MOF for efficient detection of Ba2+ and selective adsorption of dyes from water
• Authors of publication: Zhang, Minghui; Qi, Ziqiang; Feng, Yang; Guo, Bingbing; Hao, Yujian; Xu, Zhuo; Zhang, Liangliang; Sun, Daofeng
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 1314
• a: 11.8132 ± 0.0002 Å
• b: 34.5225 ± 0.0005 Å
• c: 14.9681 ± 0.0003 Å
• α: 90°
• β: 101.544 ± 0.0018°
• γ: 90°
• Cell volume: 5980.82 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0866
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2256
• Weighted residual factors for all reflections included in the refinement: 0.2379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No