Information card for entry 1572080

Structure parameters

• Formula: C36 H21 N O S
• Calculated formula: C36 H21 N O S
• SMILES: s1c2c(c3cccc4c5c(oc34)ccc(n3c4ccccc4c4ccccc34)c5)cccc2c2c1cccc2
• 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: 24.7977 ± 0.0011 Å
• b: 3.9818 ± 0.0002 Å
• c: 24.8783 ± 0.001 Å
• α: 90°
• β: 97.267 ± 0.004°
• γ: 90°
• Cell volume: 2436.74 ± 0.19 ų
• Cell temperature: 303.7 ± 0.4 K
• Ambient diffraction temperature: 303.7 ± 0.4 K
• Number of distinct elements: 5
• 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: 0.1137
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No