Information card for entry 4134582

Structure parameters

• Common name: Mg-CUK-1L; As-Synthesized; Hydrated
• Formula: C26 H54 Mg3 N2 O29
• Calculated formula: C26 H16 Mg3 N2 O29
• Title of publication: Reversible Solid-State Isomerism of Azobenzene-Loaded Large-Pore Isoreticular Mg-CUK-1.
• Authors of publication: He, Junpeng; Aggarwal, Kanchan; Katyal, Naman; He, Shichao; Chiang, Edward; Dunning, Samuel G.; Reynolds, 3rd, Joseph E; Steiner, Alexander; Henkelman, Graeme; Que, Emily L.; Humphrey, Simon M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 23.44 ± 0.0004 Å
• b: 18.8301 ± 0.0003 Å
• c: 10.91659 ± 0.00018 Å
• α: 90°
• β: 93.4812 ± 0.0017°
• γ: 90°
• Cell volume: 4809.45 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0698
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.2045
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No