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Information card for entry 1549323
Preview
| Coordinates | 1549323.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H26 Br2 N2 O8 |
|---|---|
| Calculated formula | C36 H26 Br2 N2 O8 |
| SMILES | Brc1ccc(/C=C/c2cc[nH+]cc2)cc1.Brc1ccc(/C=C/c2cc[nH+]cc2)cc1.OC(=O)c1c(C(=O)[O-])cc(c(c1)C(=O)[O-])C(=O)O |
| Title of publication | 1,2,4,5-Benzenetetracarboxylic acid: a versatile hydrogen bonding template for controlling the regioselective topochemical synthesis of head-to-tail photodimers from stilbazole derivatives. |
| Authors of publication | Ortega, Gabriela; Hernández, Jesús; González, Teresa; Dorta, Romano; Briceño, Alexander |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2018 |
| Journal volume | 17 |
| Journal issue | 5 |
| Pages of publication | 670 - 680 |
| a | 7.4131 ± 0.0015 Å |
| b | 10.094 ± 0.002 Å |
| c | 12.181 ± 0.002 Å |
| α | 113.45 ± 0.03° |
| β | 99.1 ± 0.03° |
| γ | 101 ± 0.03° |
| Cell volume | 792.6 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0651 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549323.cif |
| 230889 | 2019-11-17 | cif/ Updating files of 1549321, 1549322, 1549323, 1549324, 1549325, 1549326, 1549327, 1549328, 1549329, 1549330, 1549331 Original log message: Adding full bibliography for 1549321--1549331.cif. |
1549323.cif |
| 207504 | 2018-04-27 | cif/ Adding structures of 1549321, 1549322, 1549323, 1549324, 1549325, 1549326, 1549327, 1549328, 1549329, 1549330, 1549331 via cif-deposit CGI script. |
1549323.cif |
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Users of the data should acknowledge the original authors of the
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