Information card for entry 1576400

Structure parameters

• Formula: C45 H27 Cl2 N5 S3
• Calculated formula: C45 H27 Cl2 N5 S3
• 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: 11.9128 ± 0.0003 Å
• b: 11.9128 ± 0.0003 Å
• c: 46.5724 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5723.8 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.2405
• Residual factor for significantly intense reflections: 0.1724
• Weighted residual factors for significantly intense reflections: 0.4236
• Weighted residual factors for all reflections included in the refinement: 0.5659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No