Information card for entry 7063689

Structure parameters

• Chemical name: SNSTPE
• Formula: C65.6 H47.2 Cl3.2 N2 S2
• Calculated formula: C65.6 H47.2 Cl3.2 N2 S2
• Title of publication: Tuning the optical properties of pyrimidine-thiophene derivatives via molecular engineering
• Authors of publication: Guo, Wenxiu; Ding, Huanda; Li, Aomei; Zhou, Shiyuan; Wang, Danfeng; Gu, Peiyang; Liu, Jie; Sun, Hua; Liu, Guangfeng
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 13
• Pages of publication: 5362 - 5368
• a: 8.8588 ± 0.0001 Å
• b: 9.4608 ± 0.0001 Å
• c: 16.0032 ± 0.0002 Å
• α: 97.07 ± 0.001°
• β: 94.069 ± 0.001°
• γ: 94.939 ± 0.001°
• Cell volume: 1321.59 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No