Information card for entry 7135316

Structure parameters

• Formula: C40 H28 N6 S
• Calculated formula: C40 H28 N6 S
• Title of publication: Red-fluorescence under UV and green-SHG under NIR dual-mode emission in yellow crystal of 1,2,5-thiadiazole derivative
• Authors of publication: Nakamura, Ryo; Sawamura, Yuta; Nakada, Kazushi; Mizoguchi, Ryusuke; Ishii, Ayumi; Yamashita, Tomohiro; Yokota, Hiroko; Richards, Gary James; Hori, Akiko
• Journal of publication: Chemical Communications
• Year of publication: 2026
• a: 25.61 ± 0.012 Å
• b: 7.253 ± 0.004 Å
• c: 17.715 ± 0.009 Å
• α: 90°
• β: 106.797 ± 0.017°
• γ: 90°
• Cell volume: 3150 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1038
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No