Information card for entry 1565230

Structure parameters

• Chemical name: S-CSAI
• Formula: C10 H15 N O2 S
• Calculated formula: C10 H15 N O2 S
• SMILES: S1(=O)(=O)N=C2C[C@@H]3C([C@@]2(C1)CC3)(C)C
• Title of publication: Highest-Tc single-component homochiral organic ferroelectrics
• Authors of publication: Li, Peng-Fei; Ai, Yong; Zeng, Yu-Ling; Liu, Jun-Chao; Xu, Zhe-Kun; Wang, Zhong-Xia
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 657 - 664
• a: 7.7527 ± 0.0003 Å
• b: 7.6368 ± 0.0003 Å
• c: 8.9989 ± 0.0004 Å
• α: 90°
• β: 95.097 ± 0.004°
• γ: 90°
• Cell volume: 530.68 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0287
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No