Information card for entry 7705944

Structure parameters

• Formula: C53 H44 Cu4 N6 O28
• Calculated formula: C47.0004 H30.0024 Cu4 N4.0002 O25.5003
• 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: 18.3936 ± 0.0007 Å
• b: 18.3936 ± 0.0007 Å
• c: 36.5323 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10703.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0896
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No