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Information card for entry 1558613
Preview
| Coordinates | 1558613.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H11 N O4 |
|---|---|
| Calculated formula | C11 H11 N O4 |
| SMILES | O=C1N(CC(=O)O)C(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 |
| Title of publication | Supramolecular behaviour and fluorescence of rhodamine-functionalised ROMP polymers |
| Authors of publication | Birchall, Lee T.; Shehata, Sara; McCarthy, Sean; Shepherd, Helena J.; Clark, Ewan R.; Serpell, Christopher J.; Biagini, Stefano C. G. |
| Journal of publication | Polymer Chemistry |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 32 |
| Pages of publication | 5279 - 5285 |
| a | 6.29482 ± 0.00014 Å |
| b | 13.8975 ± 0.0003 Å |
| c | 11.1692 ± 0.0002 Å |
| α | 90° |
| β | 90.663 ± 0.002° |
| γ | 90° |
| Cell volume | 977.04 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558613.cif |
| 257934 | 2020-10-06 | cif/ Updating files of 1558613, 1558614, 1558615 Original log message: Adding full bibliography for 1558613--1558615.cif. |
1558613.cif |
| 256185 | 2020-09-06 | cif/ Updating files of 1558613, 1558614, 1558615 Original log message: Adding full bibliography for 1558613--1558615.cif. |
1558613.cif |
| 254385 | 2020-07-18 | cif/ Adding structures of 1558613, 1558614, 1558615 via cif-deposit CGI script. |
1558613.cif |
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Users of the data should acknowledge the original authors of the
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