Information card for entry 1576392

Structure parameters

• Formula: C31 H19 N3 S2
• Calculated formula: C31 H19 N3 S2
• Title of publication: Regulation and Mechanisms of Full-Visible-Spectrum Emission in Solid and Liquid States for D-π-A Cyanobenzene-Phenothiazine Fluorescent Molecules
• Authors of publication: Li, Wenhao; Niu, Mengyao; Zhu, Yi-Yun; Zhang, Man; Gao, Haoyu; Zhang, Xin-Chao; Yang, Bo; Wei, Donghui; Chen, Xuenian
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 10.45379 ± 0.00016 Å
• b: 14.6325 ± 0.0003 Å
• c: 15.6043 ± 0.0002 Å
• α: 90°
• β: 98.6578 ± 0.0015°
• γ: 90°
• Cell volume: 2359.71 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No