Information card for entry 1557388

Structure parameters

• Formula: C56 H40 N4 O12 Zn2
• Calculated formula: C56 H40 N4 O12 Zn2
• Title of publication: Disappeared supramolecular isomer reappears with perylene guest
• Authors of publication: Park, In-Hyeok; Dey, Atanu; Sasaki, Kenta; Ohba, Masaaki; Lee, Shim Sung; Vittal, Jagadese J.
• Journal of publication: IUCrJ
• Year of publication: 2020
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 324 - 330
• a: 20.1826 ± 0.0009 Å
• b: 18.7307 ± 0.0007 Å
• c: 17.1854 ± 0.0006 Å
• α: 90°
• β: 91.583 ± 0.002°
• γ: 90°
• Cell volume: 6494.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.2231
• Weighted residual factors for all reflections included in the refinement: 0.2401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No