Information card for entry 1568992

Structure parameters

• Formula: C8 H22 Br8 N2 Te
• Calculated formula: C8 H22 Br8 N2 Te
• SMILES: [Te](Br)(Br)(Br)(Br)([Br-])[Br-].BrCC[NH+](C)C.BrCC[NH+](C)C
• Title of publication: An anomalous ferroelastic phase transition arising from an unusual <i>cis</i>-/<i>anti</i>-conformational reversal of polar organic cations.
• Authors of publication: Zhao, Bing-Qing; Chen, Xiao-Xian; Ye, Hui; Gong, Ya-Ping; Wang, Jun; Ye, Le; Zhang, Wei-Xiong
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 5965 - 5973
• a: 8.5323 ± 0.0005 Å
• b: 9.6457 ± 0.0006 Å
• c: 13.8826 ± 0.0008 Å
• α: 90°
• β: 84.748 ± 0.003°
• γ: 90°
• Cell volume: 1137.74 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No