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Information card for entry 7126379
Preview
| Coordinates | 7126379.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 N2 O5 |
|---|---|
| Calculated formula | C20 H18 N2 O5 |
| SMILES | O=C(O)c1ccccc1.O=C(N)c1ccncc1.OC(=O)c1ccccc1 |
| Title of publication | Unprecedented morphology control of gas phase cocrystal growth using multi zone heating and tailor made additives. |
| Authors of publication | O'Malley, Ciarán; Erxleben, Andrea; Kellehan, Seamus; McArdle, Patrick |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 42 |
| Pages of publication | 5657 - 5660 |
| a | 10.0493 ± 0.0006 Å |
| b | 12.6674 ± 0.0011 Å |
| c | 14.606 ± 0.0013 Å |
| α | 79.358 ± 0.007° |
| β | 80.034 ± 0.006° |
| γ | 89.938 ± 0.006° |
| Cell volume | 1798.9 ± 0.3 Å3 |
| Cell temperature | 300 ± 0.2 K |
| Ambient diffraction temperature | 300 ± 0.2 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 | 0.2271 |
| Residual factor for significantly intense reflections | 0.0786 |
| Weighted residual factors for significantly intense reflections | 0.1727 |
| Weighted residual factors for all reflections included in the refinement | 0.253 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.896 |
| 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. |
7126379.cif |
| 252702 | 2020-06-05 | cif/ Updating files of 7126379, 7126380, 7126381, 7126382 Original log message: Adding full bibliography for 7126379--7126382.cif. |
7126379.cif |
| 250829 | 2020-04-16 | cif/ Adding structures of 7126379, 7126380, 7126381, 7126382 via cif-deposit CGI script. |
7126379.cif |
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Users of the data should acknowledge the original authors of the
structural data.