Information card for entry 7250579

Structure parameters

• Formula: C19 H17 N S
• Calculated formula: C19 H17 N S
• Title of publication: Engineering visible-to-ultraviolet emission switching of benzothiazole-based mechanoresponsive materials
• Authors of publication: Yoshino, Riku; Kobayashi, Kazuki; Yang, Peiyuan; Fukumoto, Hiroki; Yasui, Motohiro; Yamada, Shigeyuki; Konno, Tsutomu; Morita, Masato
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 32
• Pages of publication: 5398 - 5403
• a: 17.7329 ± 0.0007 Å
• b: 18.9012 ± 0.0004 Å
• c: 37.568 ± 0.0014 Å
• α: 90°
• β: 119.535 ± 0.005°
• γ: 90°
• Cell volume: 10955.5 ± 0.8 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.1176
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No