Information card for entry 4002053

Structure parameters

• Formula: C6.5 H5.5 Cu0.5 N0 O2.5
• Calculated formula: C6.5 H6 Cu0.5 O2.5
• Title of publication: Gas Storage and Diffusion through Nanocages and Windows in Porous Metal‒Organic Framework Cu2(2,3,5,6-tetramethylbenzene-1,4-diisophthalate)(H2O)2
• Authors of publication: Li, Liangjun; Bell, Jon G.; Tang, Sifu; Lv, Xiaoxia; Wang, Chao; Xing, Yanlong; Zhao, Xuebo; Thomas, K. Mark
• Journal of publication: Chemistry of Materials
• Year of publication: 2014
• Journal volume: 26
• Journal issue: 16
• Pages of publication: 4679
• a: 18.945 ± 0.004 Å
• b: 18.945 ± 0.004 Å
• c: 27.561 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9892 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 139
• Hermann-Mauguin space group symbol: I 4/m m m
• Hall space group symbol: -I 4 2
• Residual factor for all reflections: 0.1421
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No