Information card for entry 7251099

Structure parameters

• Formula: C20 H10 F4 I2 N2 S2
• Calculated formula: C20 H10 F4 I2 N2 S2
• Title of publication: Co-crystallization of benzothiazole via halogen and hydrogen bonding: crystal structure and photoluminescence properties
• Authors of publication: Toshima, Ryo; Eguchi, Yuto; Oshima, Ibuki; Yoshino, Riku; Tamano, Natsuki; Fukumoto, Hiroki; Yasui, Motohiro; Konno, Tsutomu; Yamada, Shigeyuki; Morita, Masato
• Journal of publication: CrystEngComm
• Year of publication: 2025
• a: 10.4312 ± 0.0005 Å
• b: 4.2982 ± 0.0002 Å
• c: 23.6454 ± 0.001 Å
• α: 90°
• β: 97.6 ± 0.004°
• γ: 90°
• Cell volume: 1050.84 ± 0.08 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.0247
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No