Information card for entry 7040037

Structure parameters

• Formula: C20 H13 Cu2 N3 O10
• Calculated formula: C20 H13 Cu2 N3 O10
• Title of publication: An aminopyrimidine-functionalized cage-based metal-organic framework exhibiting highly selective adsorption of C2H2 and CO2 over CH4.
• Authors of publication: Jiao, Jingjing; Dou, Li; Liu, Huimin; Chen, Fengli; Bai, Dongjie; Feng, Yunlong; Xiong, Shunshun; Chen, De-Li; He, Yabing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 34
• Pages of publication: 13373 - 13382
• a: 18.5653 ± 0.0006 Å
• b: 18.5653 ± 0.0006 Å
• c: 23.9636 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7153 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No