Information card for entry 4134581

Structure parameters

• Common name: Mg-CUK-1L incl. o-Xylene
• Formula: C50 H46 Mg3 N2 O10
• Calculated formula: C50 H46 Mg3 N2 O10
• 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: 24.196 ± 0.005 Å
• b: 17.771 ± 0.004 Å
• c: 10.927 ± 0.002 Å
• α: 90°
• β: 92.74 ± 0.03°
• γ: 90°
• Cell volume: 4693.1 ± 1.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.01 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: 0.1041
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No