Information card for entry 7705945

Structure parameters

• Formula: C84 H122 Cu5 N12 O39
• Calculated formula: C54 H48 Cu5 N2 O27
• Title of publication: Engineering ligand conformation by substituent manipulation towards diverse copper-tricarboxylate frameworks with tuned gas adsorption properties.
• Authors of publication: Xu, Tingting; He, Minghui; Fan, Lihui; Zhou, Ping; Jiang, Zhenzhen; He, Yabing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 638 - 646
• a: 32.031 ± 0.006 Å
• b: 18.235 ± 0.005 Å
• c: 41.925 ± 0.01 Å
• α: 90°
• β: 95.246 ± 0.012°
• γ: 90°
• Cell volume: 24385 ± 10 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1177
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.2337
• Weighted residual factors for all reflections included in the refinement: 0.2481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No