Information card for entry 7233191

Structure parameters

• Formula: C18 H22 N4 O6
• Calculated formula: C18 H22 N4 O6
• Title of publication: Ferroelastic phase transition and switchable dielectric behavior associated with ordering of molecular motion in a perovskite-like architectured supramolecular cocrystal
• Authors of publication: Zhihua Sun; Xinqiang Wang; Junhua Luo; Shuquan Zhang; Daqiang Yuan; Maochun Hong
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2013
• Journal volume: 1
• Pages of publication: 2561 - 2567
• a: 9.984 ± 0.006 Å
• b: 8.89 ± 0.005 Å
• c: 10.791 ± 0.007 Å
• α: 90°
• β: 99.593 ± 0.009°
• γ: 90°
• Cell volume: 944.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No