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Information card for entry 7248362
Preview
| Coordinates | 7248362.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H14 B F2 N3 O S |
|---|---|
| Calculated formula | C16.25 H14 B0.75 F2 N3 O S |
| SMILES | s1c2c([n]3c1N=C(O[B]3(F)F)c1ccc(N(C)C)cc1)cccc2 |
| Title of publication | Mechanistic insights into diversified photoluminescence behaviours of BF<sub>2</sub> complexes of <i>N</i>-benzoyl 2-aminobenzothiazoles. |
| Authors of publication | Zheng, He; Li, Yan-Xue; Xiong, Wen-Chao; Wang, Xing-Cong; Gong, Shan-Shan; Pu, Shouzhi; Shi, Rongwei; Sun, Qi |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 15 |
| Pages of publication | 11611 - 11617 |
| a | 7.9897 ± 0.0008 Å |
| b | 11.3528 ± 0.0011 Å |
| c | 34.408 ± 0.003 Å |
| α | 90° |
| β | 89.989 ± 0.002° |
| γ | 90° |
| Cell volume | 3121 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1473 |
| Residual factor for significantly intense reflections | 0.0731 |
| Weighted residual factors for significantly intense reflections | 0.1594 |
| Weighted residual factors for all reflections included in the refinement | 0.1977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295862 (current) | 2024-11-09 | cif/7: Fixing Z values and formulae |
7248362.cif |
| 291699 | 2024-05-05 | cif/ Updating files of 7248361, 7248362, 7248363 Original log message: Adding full bibliography for 7248361--7248363.cif. |
7248362.cif |
| 290708 | 2024-03-29 | cif/ Adding structures of 7248361, 7248362, 7248363 via cif-deposit CGI script. |
7248362.cif |
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Users of the data should acknowledge the original authors of the
structural data.