Information card for entry 7063213

Structure parameters

• Formula: C21 H28 Br N3 S
• Calculated formula: C21 H28 Br N3 S
• SMILES: [Br-].S(CCCCCCCCn1c2ccccc2c2ccccc12)C(=[NH2+])N
• Title of publication: Functionalized tails influence photoluminescence emissions for advanced applications in the fiel of time-resolved information input and erasure
• Authors of publication: Huang, Haowen; Cao, Yasong; Zhao, Zhonghua; Xu, Jiatong; Zeng, Cheng; Shen, Richao; Lv, Jiawei; Lei, Ziqiang; Ma, Hengchang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 23
• Pages of publication: 10748 - 10755
• a: 13.7731 ± 0.0001 Å
• b: 9.3347 ± 0.0001 Å
• c: 16.8784 ± 0.0002 Å
• α: 90°
• β: 98.835 ± 0.001°
• γ: 90°
• Cell volume: 2144.27 ± 0.04 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0336
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No