Information card for entry 1567974

Structure parameters

• Formula: C6 H10 Br Cu2 N3
• Calculated formula: C6 H10 Br Cu2 N3
• Title of publication: Rational regulation of acetylene adsorption and separation for ultra-microporous copper-1,2,4-triazolate frameworks by halogen hydrogen bonds
• Authors of publication: Li, Haipeng; Dou, Zhao-Di; Xiao, Yi; Fan, Guan-Jiang; Pan, Dong-Chen; Hu, Mancheng; Zhai, Quan-Guo
• Journal of publication: Nanoscale
• Year of publication: 2022
• a: 16.3337 ± 0.0003 Å
• b: 16.3337 ± 0.0003 Å
• c: 20.1543 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5376.96 ± 0.19 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No