Information card for entry 4128076

Structure parameters

• Formula: C7 H14 Cl N O5
• Calculated formula: C10.674 Cl O3.9996
• Title of publication: Directional Intermolecular Interactions for Precise Molecular Design of a High- T_c Multiaxial Molecular Ferroelectric.
• Authors of publication: Yang, Chen-Kai; Chen, Wang-Nan; Ding, Yan-Ting; Wang, Jing; Rao, Yin; Liao, Wei-Qiang; Xie, Yongfa; Zou, Wennan; Xiong, Ren-Gen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 4
• Pages of publication: 1781 - 1787
• a: 6.3172 ± 0.0004 Å
• b: 6.3172 ± 0.0004 Å
• c: 6.3172 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 252.1 ± 0.03 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 221
• Hermann-Mauguin space group symbol: P m -3 m
• Hall space group symbol: -P 4 2 3
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No