Information card for entry 1573895

Structure parameters

• Formula: C15 H10 N4 S
• Calculated formula: C15 H10 N4 S
• SMILES: S=C(Nc1c(C#N)cccc1)Nc1c(C#N)cccc1
• 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: 24.301 ± 0.0009 Å
• b: 13.2694 ± 0.0004 Å
• c: 8.6371 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2785.12 ± 0.16 ų
• Cell temperature: 300.55 ± 0.1 K
• Ambient diffraction temperature: 300.55 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No