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Information card for entry 7227231
Preview
| Coordinates | 7227231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H8 N4 O2 |
|---|---|
| Calculated formula | C6 H8 N4 O2 |
| SMILES | C1(=C(C(=O)C(=C(C1=O)N)N)N)N |
| Title of publication | Electronic and crystal structures of 1,2,3-triazole-fused p-benzoquinone derivatives |
| Authors of publication | Sato, M.; Takeda, T.; Hoshino, N.; Akutagawa, T. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 6 |
| Pages of publication | 910 |
| a | 3.61996 ± 0.00017 Å |
| b | 12.9546 ± 0.0005 Å |
| c | 7.0224 ± 0.0004 Å |
| α | 90° |
| β | 94.632 ± 0.003° |
| γ | 90° |
| Cell volume | 328.24 ± 0.03 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0564 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1354 |
| Weighted residual factors for all reflections included in the refinement | 0.1434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
7227231.cif |
| 193760 | 2017-03-05 | cif/ Updating files of 7227231, 7227232, 7227233, 7227234, 7227235, 7227236, 7227237, 7227238 Original log message: Adding full bibliography for 7227231--7227238.cif. |
7227231.cif |
| 188965 | 2016-12-06 | cif/ Adding structures of 7227231, 7227232, 7227233, 7227234, 7227235, 7227236, 7227237, 7227238 via cif-deposit CGI script. |
7227231.cif |
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Users of the data should acknowledge the original authors of the
structural data.