Information card for entry 7131832

Structure parameters

• Formula: C25 H17 N3 S
• Calculated formula: C25 H17 N3 S
• SMILES: s1c(N)nc2c1cc(c1ccc(n3c4ccccc4c4c3cccc4)cc1)cc2
• Title of publication: New charge transfer-based organic room temperature phosphorescent trace doping systems.
• Authors of publication: Zhao, Yu-Qiang; Zhu, Liping; Lu, Jian-Mei; Yu, Le; Zhang, Lanyun; Zhou, Ying
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 54
• Pages of publication: 8396 - 8399
• a: 10.7111 ± 0.0003 Å
• b: 8.8354 ± 0.0003 Å
• c: 21.003 ± 0.0007 Å
• α: 90°
• β: 101.75 ± 0.001°
• γ: 90°
• Cell volume: 1946.01 ± 0.11 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No