Information card for entry 7063690

Structure parameters

• Chemical name: SNSCZ
• Formula: C48 H30 N4 S2
• Calculated formula: C48 H30 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: 18.9371 ± 0.0017 Å
• b: 8.657 ± 0.0007 Å
• c: 42.94 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7040 ± 3 ų
• Cell temperature: 100.04 ± 0.1 K
• Ambient diffraction temperature: 100.04 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.2046
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No