Information card for entry 4128072

Structure parameters

• Formula: C8 H16 Cl N O4
• Calculated formula: C8 H16 Cl N O4
• SMILES: Cl(=O)(=O)(=O)[O-].[NH+]12CC(C(CC1)CC2)C
• 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: 7.9042 ± 0.0006 Å
• b: 10.9593 ± 0.0008 Å
• c: 11.5892 ± 0.001 Å
• α: 90°
• β: 96.337 ± 0.008°
• γ: 90°
• Cell volume: 997.77 ± 0.14 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No