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Information card for entry 1574228
Preview
| Coordinates | 1574228.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H8 N4 O2 |
|---|---|
| Calculated formula | C11 H8 N4 O2 |
| SMILES | o1c(=O)ccc2ccc(cc12)Cn1ncnn1 |
| Title of publication | [2+2] photocyclization converts thermally induced spin crossover into “hidden hysteresis” effect |
| Authors of publication | Kaźmierczak, Marcin; Weselski, Marek; Siczek, Miłosz; Wolny, Juliusz; Schünemann, Volker; Bronisz, Robert |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 4.283 ± 0.004 Å |
| b | 9.818 ± 0.008 Å |
| c | 12.062 ± 0.009 Å |
| α | 84.15 ± 0.04° |
| β | 81.63 ± 0.04° |
| γ | 79.92 ± 0.03° |
| Cell volume | 492.5 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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 |
|---|---|---|---|
| 298581 (current) | 2025-03-26 | cif/ Adding structures of 1574226, 1574227, 1574228, 1574229, 1574230, 1574231, 1574232 via cif-deposit CGI script. |
1574228.cif |
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Users of the data should acknowledge the original authors of the
structural data.