Information card for entry 1572081

Structure parameters

• Formula: C36 H21 N S2
• Calculated formula: C36 H21 N S2
• SMILES: s1c2ccc(n3c4ccccc4c4ccccc34)cc2c2cccc(c12)c1c2sc3c(c2ccc1)cccc3
• Title of publication: Utilizing weakly donor-acceptor ternary π-conjugated architecture to achieve single-component white luminescence and stimulus-responsive room-temperature phosphorescence.
• Authors of publication: Huang, Wenbin; Zhu, Yuxin; Xie, Xinwei; Tang, Guanqun; Zhou, Kang; Song, Lijuan; He, Zikai
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 31
• Pages of publication: 12316 - 12325
• a: 19.1082 ± 0.0012 Å
• b: 3.94 ± 0.0002 Å
• c: 32.2145 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2425.3 ± 0.2 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2408
• Weighted residual factors for all reflections included in the refinement: 0.273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No