Information card for entry 7234017

Structure parameters

• Formula: C37 H52 Cu2 N6 O16
• Calculated formula: C22 H13 Cu2 N O10
• Title of publication: Tailoring the structures and gas adsorption properties of copper-bent diisophthalate frameworks by substituent-driven ligand conformation regulation strategy
• Authors of publication: He, Minghui; Gao, Xiaoxia; Xu, Tingting; Jiang, Zhenzhen; He, Yabing
• Journal of publication: CrystEngComm
• Year of publication: 2019
• a: 18.5762 ± 0.0005 Å
• b: 18.5762 ± 0.0005 Å
• c: 23.8042 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7113.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1159
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.3623
• Weighted residual factors for all reflections included in the refinement: 0.417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No