Information card for entry 1573894

Structure parameters

• Formula: C15 H10 F6 N2 S
• Calculated formula: C15 H10 F6 N2 S
• SMILES: S=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(cc1)C(F)(F)F
• 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: 14.27 ± 0.0003 Å
• b: 7.5957 ± 0.0002 Å
• c: 14.4949 ± 0.0003 Å
• α: 90°
• β: 102.715 ± 0.002°
• γ: 90°
• Cell volume: 1532.58 ± 0.06 ų
• Cell temperature: 302.36 ± 0.1 K
• Ambient diffraction temperature: 302.36 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No