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Information card for entry 7251097
Preview
| Coordinates | 7251097.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H6 F5 N O S |
|---|---|
| Calculated formula | C13 H6 F5 N O S |
| 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 | 6.8713 ± 0.0004 Å |
| b | 12.7549 ± 0.0006 Å |
| c | 14.2974 ± 0.0007 Å |
| α | 90° |
| β | 97.542 ± 0.005° |
| γ | 90° |
| Cell volume | 1242.22 ± 0.11 Å3 |
| 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 | 0.0586 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.147 |
| Weighted residual factors for all reflections included in the refinement | 0.1533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 303000 (current) | 2025-10-24 | cif/ Adding structures of 7251097, 7251098, 7251099 via cif-deposit CGI script. |
7251097.cif |
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Users of the data should acknowledge the original authors of the
structural data.