Information card for entry 4512538

Structure parameters

• Formula: C25.75 H22.75 Cu2 I N5.25 O5.25
• Calculated formula: C25.75 H22.75 Cu2 I N5.25 O5.25
• Title of publication: Assembly of a Three-Dimensional Metal‒Organic Framework with Copper(I) Iodide and 4-(Pyrimidin-5-yl) Benzoic Acid: Controlled Uptake and Release of Iodine
• Authors of publication: Wang, Jing; Luo, Jiahuan; Luo, Xiaolong; Zhao, Jun; Li, Dong-Sheng; Li, Guanghua; Huo, Qisheng; Liu, Yunling
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 915
• a: 40.979 ± 0.004 Å
• b: 40.979 ± 0.004 Å
• c: 16.064 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 23362 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1321
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No