Information card for entry 7236917

Structure parameters

• Formula: C54 H44 S4
• Calculated formula: C54 H44 S4
• Title of publication: Mercaptomethylphenyl-modified tetraphenylethene as a multifunctional luminophor: stimuli-responsive luminescence color switching and AIE-active chemdosimeter for sulfur mustard simulants
• Authors of publication: Wang, Hui; Wang, Dong-En; Guan, Jianping; Han, Xiang; Xue, Pengchong; Liu, Wenming; Yuan, Mao-Sen; Wang, Jinyi
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 44
• Pages of publication: 11565
• a: 11.2121 ± 0.0016 Å
• b: 13.2318 ± 0.0018 Å
• c: 16.716 ± 0.002 Å
• α: 69.32 ± 0.004°
• β: 82.894 ± 0.005°
• γ: 71.47 ± 0.004°
• Cell volume: 2199.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.185
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2246
• Weighted residual factors for all reflections included in the refinement: 0.2957
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No