Information card for entry 7126154

Structure parameters

• Formula: C20 H33 F3 N2 O12 S
• Calculated formula: C20 H33 F3 N2 O12 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.O(c1c([NH3+])cc(N(=O)=O)cc1)C.O1CCOCCOCCOCCOCCOCC1
• Title of publication: Enhancing switchable dielectric property for crystalline supramolecular rotor compounds by adding polar components.
• Authors of publication: Huang, Rui-Kang; Chen, Xiao-Xian; Xiao, Zhi-Feng; Liu, De-Xuan; Zhang, Wei-Xiong; Chen, Xiao-Ming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 29
• Pages of publication: 4114 - 4117
• a: 20.31807 ± 0.00019 Å
• b: 17.85897 ± 0.00016 Å
• c: 14.6402 ± 0.00012 Å
• α: 90°
• β: 96.2561 ± 0.0008°
• γ: 90°
• Cell volume: 5280.7 ± 0.08 ų
• Cell temperature: 212.99 ± 0.1 K
• Ambient diffraction temperature: 212.99 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No