Information card for entry 7043922

Structure parameters

• Formula: C44 H58 Cu2 N6 O16
• Calculated formula: C26 H12 Cu2 O10
• Title of publication: A Comparative Study of C2H2 Adsorption Properties in Five Isomeric Copper-Based MOFs Based on Naphthalene-Derived Diisophthalates
• Authors of publication: Chen, Fengli; Bai, Dongjie; Jiang, Donghao; Wang, Yao; He, Yabing
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 18.5628 ± 0.0012 Å
• b: 18.5628 ± 0.0012 Å
• c: 39.707 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11849.1 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2082
• Weighted residual factors for all reflections included in the refinement: 0.2271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No