Information card for entry 1565226

Structure parameters

• Chemical name: R-CSAI
• Formula: C10 H15 N O2 S
• Calculated formula: C10 H15 N O2 S
• SMILES: S1(=O)(=O)C[C@]23C(=N1)C[C@H](CC2)C3(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: 7.72 ± 0.0002 Å
• b: 7.7534 ± 0.0002 Å
• c: 9.0532 ± 0.0002 Å
• α: 90°
• β: 94.725 ± 0.002°
• γ: 90°
• Cell volume: 540.05 ± 0.02 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No