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Information card for entry 7238706
Preview
| Coordinates | 7238706.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H14 N4 O2 |
|---|---|
| Calculated formula | C12 H14 N4 O2 |
| Title of publication | En route towards α-benzotriazoyl nitroso derivatives |
| Authors of publication | Monbaliu, Jean-Christophe M.; Beagle, Lucas K.; Kovacs, Judit; Zeller, Matthias; Stevens, Christian V.; Katritzky, Alan R. |
| Journal of publication | RSC Advances |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 24 |
| Pages of publication | 8941 |
| a | 5.9246 ± 0.0009 Å |
| b | 11.7114 ± 0.0019 Å |
| c | 16.898 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1172.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7238706.cif |
| 244305 | 2019-11-28 | cif/ Adding structures of 7238705, 7238706 via cif-deposit CGI script. |
7238706.cif |
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Users of the data should acknowledge the original authors of the
structural data.