Information card for entry 4003914

Structure parameters

• Formula: C8 H16 N O4 Re
• Calculated formula: C8 H16 N O4 Re
• Title of publication: High-Temperature Switchable Nonlinear Optical and Dielectric Material Revealed by Molecular Modification
• Authors of publication: Xie, Yongfa; Zheng, Jingjing; Zheng, Kuangqi; Liu, Qing; Duan, Jie; Chen, Wei; Shao, Shuke; Cai, Hu
• Journal of publication: Chemistry of Materials
• Year of publication: 2021
• a: 23.4935 ± 0.001 Å
• b: 23.4935 ± 0.001 Å
• c: 10.6077 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5070.5 ± 0.5 ų
• Cell temperature: 333 K
• Ambient diffraction temperature: 333 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No