Information card for entry 7063691

Structure parameters

• Chemical name: SNSTPA
• Formula: C48 H34 N4 S2
• Calculated formula: C48 H34 N4 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: 9.948 ± 0.0005 Å
• b: 11.6335 ± 0.0005 Å
• c: 16.453 ± 0.0006 Å
• α: 86.111 ± 0.003°
• β: 73.614 ± 0.004°
• γ: 77.125 ± 0.004°
• Cell volume: 1780.81 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No