Information card for entry 1573893

Structure parameters

• Formula: C17 H22 N2 O5 S4
• Calculated formula: C17 H22 N2 O5 S4
• Title of publication: The base-free multicomponent polymerization of elemental sulfur, difluoromethylene phosphobetaine and amines toward electron-deficient aromatic polythioureas
• Authors of publication: Yu, Yongjiang; Chen, Wang; Hu, Rongrong; Tang, Ben Zhong
• Journal of publication: Polymer Chemistry
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 1509 - 1518
• a: 8.7466 ± 0.0001 Å
• b: 11.0403 ± 0.0002 Å
• c: 22.1225 ± 0.0003 Å
• α: 90°
• β: 93.972 ± 0.001°
• γ: 90°
• Cell volume: 2131.13 ± 0.05 ų
• Cell temperature: 301.31 ± 0.1 K
• Ambient diffraction temperature: 301.31 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No