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Information card for entry 7125441
Preview
| Coordinates | 7125441.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H16 O2 |
|---|---|
| Calculated formula | C14 H16 O2 |
| Title of publication | Splitting and reorientation of π-conjugation by an unprecedented photo-rearrangement reaction. |
| Authors of publication | Inaba, Yuya; Yoneda, Tomoki; Kitagawa, Yuichi; Miyata, Kiyoshi; Hasegawa, Yasuchika; Inokuma, Yasuhide |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 3 |
| Pages of publication | 348 - 351 |
| a | 8.8117 ± 0.0005 Å |
| b | 5.8923 ± 0.0003 Å |
| c | 11.6496 ± 0.0007 Å |
| α | 90° |
| β | 101.722 ± 0.005° |
| γ | 90° |
| Cell volume | 592.25 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0409 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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 |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7125441.cif |
| 247623 | 2020-02-04 | cif/ Updating files of 7125441, 7125442, 7125443, 7125444 Original log message: Adding full bibliography for 7125441--7125444.cif. |
7125441.cif |
| 243758 | 2019-11-27 | cif/ Adding structures of 7125441, 7125442, 7125443, 7125444 via cif-deposit CGI script. |
7125441.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.