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Information card for entry 7242578
Preview
| Coordinates | 7242578.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H13 N5 O5 |
|---|---|
| Calculated formula | C15 H13 N5 O5 |
| SMILES | O=C1N(N=NN1c1cc(OC)cc(OC)c1)c1ccc(N(=O)=O)cc1 |
| Title of publication | Cu2O nanoparticle-catalyzed synthesis of diaryl tetrazolones and investigation of their solid-state properties |
| Authors of publication | Reason, Thomas E.; Goka, Benjamin; Krause, Jeanette A.; Fionah, Abelline K.; Zahran, Elsayed M.; Rayat, Sundeep |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 17 |
| Pages of publication | 3220 - 3229 |
| a | 3.8994 ± 0.0002 Å |
| b | 21.1784 ± 0.0011 Å |
| c | 8.9913 ± 0.0005 Å |
| α | 90° |
| β | 102.301 ± 0.0017° |
| γ | 90° |
| Cell volume | 725.48 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0437 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0913 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.7288 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242578.cif |
| 265942 | 2021-06-05 | cif/ Updating files of 7242574, 7242575, 7242576, 7242577, 7242578, 7242579, 7242580 Original log message: Adding full bibliography for 7242574--7242580.cif. |
7242578.cif |
| 263505 | 2021-04-01 | cif/ Adding structures of 7242574, 7242575, 7242576, 7242577, 7242578, 7242579, 7242580 via cif-deposit CGI script. |
7242578.cif |
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Users of the data should acknowledge the original authors of the
structural data.