Information card for entry 7227032

Structure parameters

• Formula: C20 H48 Cl4 N20 S12
• Calculated formula: C20 H48 Cl4 N20 S12
• Title of publication: Orientational ordering of guests induced structural phase transition coupled with switchable dielectric property in a host-guest crystal: bis(Thiourea) thiazolium chloride
• Authors of publication: Liu, Yu-Ling; Wang, Zhongxia; Han, Xiang-Bin; Sun, Yu-Ling; Pryor, Donald E.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 14.43 ± 0.009 Å
• b: 10.33 ± 0.009 Å
• c: 8.417 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1254.7 ± 1.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1861
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No