Information card for entry 1572374

Structure parameters

• Formula: C2 H9 N3 O3 S
• Calculated formula: C2 H9 N3 O3 S
• Title of publication: Strategically designed metal-free deep-ultraviolet birefringent crystals with superior optical properties
• Authors of publication: Li, Yang; Chen, Xinglong; Ok, Kang Min
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 10.0029 ± 0.0011 Å
• b: 7.3514 ± 0.0005 Å
• c: 10.4776 ± 0.0007 Å
• α: 90°
• β: 102.8 ± 0.007°
• γ: 90°
• Cell volume: 751.33 ± 0.11 ų
• Cell temperature: 299.15 K
• Ambient diffraction temperature: 299.15 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No