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Information card for entry 7225840
Preview
| Coordinates | 7225840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H8 F4 I2 O2 |
|---|---|
| Calculated formula | C17 H8 F4 I2 O2 |
| SMILES | Ic1c(F)c(F)c(I)c(F)c1F.c1cc2C(=O)C=C(C)C(=O)c2cc1 |
| Title of publication | Greener solid-state synthesis: stereo-selective [2 + 2] photodimerization of vitamin K3controlled by halogen bonding |
| Authors of publication | Zhu, Bingqing; Wang, Jian-Rong; Zhang, Qi; Mei, Xuefeng |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 34 |
| Pages of publication | 6327 |
| a | 17.0631 ± 0.0012 Å |
| b | 4.1837 ± 0.0003 Å |
| c | 24.5252 ± 0.0019 Å |
| α | 90° |
| β | 100.088 ± 0.005° |
| γ | 90° |
| Cell volume | 1723.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0537 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0725 |
| Weighted residual factors for all reflections included in the refinement | 0.0795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7225840.cif |
| 186353 | 2016-09-10 | cif/ Updating files of 7225839, 7225840 Original log message: Adding full bibliography for 7225839--7225840.cif. |
7225840.cif |
| 184269 | 2016-07-07 | cif/ Adding structures of 7225839, 7225840 via cif-deposit CGI script. |
7225840.cif |
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Users of the data should acknowledge the original authors of the
structural data.