Information card for entry 7130546

Structure parameters

• Formula: C10 H13 N O3 S
• Calculated formula: C10 H13 N O3 S
• Title of publication: Chemical Design Homochiral Heterocyclic Organic Ferroelectric Crystals
• Authors of publication: Song, Xian-Jiang; Tang, Shu-Yu; Chen, Xiao-Gang; Ai, Yong
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.7052 ± 0.0001 Å
• b: 7.7052 ± 0.0001 Å
• c: 36.3563 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2158.48 ± 0.05 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No