Information card for entry 4128070

Structure parameters

• Formula: C7 H12 Cl N O5
• Calculated formula: C7 H12 Cl N O4.9999
• 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: 12.6094 ± 0.0006 Å
• b: 9.4862 ± 0.0005 Å
• c: 8.0894 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 967.62 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.2924
• Weighted residual factors for all reflections included in the refinement: 0.2953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No