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Information card for entry 7063558
Preview
| Coordinates | 7063558.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H54 N8 O7 |
|---|---|
| Calculated formula | C18 H54 N8 O7 |
| Title of publication | Parent 1,4-dihydro-[1,2,3]triazolo[4,5-d][1,2,3]triazole and its derivatives as precursors for the design of promising high energy density materials |
| Authors of publication | Kuznetsova, Agata N.; Leonov, Nikita E.; Anikin, Oleg V.; Klenov, Michael S.; Churakov, Aleksandr M.; Strelenko, Yurii A.; Novikov, Roman A.; Fedyanin, Ivan V.; Pivkina, Alla N.; Kon’kova, Tatiana S.; Sinditskii, Valery P.; Smirnova, Anastasia D.; Tartakovsky, Vladimir A. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2025 |
| Journal volume | 49 |
| Journal issue | 1 |
| Pages of publication | 311 - 320 |
| a | 12.0258 ± 0.0005 Å |
| b | 9.4375 ± 0.0004 Å |
| c | 25.3166 ± 0.0012 Å |
| α | 90° |
| β | 103.74 ± 0.001° |
| γ | 90° |
| Cell volume | 2791 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0643 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.1205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298997 (current) | 2025-04-05 | cif/ Updating files of 7063553, 7063554, 7063555, 7063556, 7063557, 7063558, 7063559, 7063560, 7063561 Original log message: Adding full bibliography for 7063553--7063561.cif. |
7063558.cif |
| 296131 | 2024-11-27 | cif/ Adding structures of 7063553, 7063554, 7063555, 7063556, 7063557, 7063558, 7063559, 7063560, 7063561 via cif-deposit CGI script. |
7063558.cif |
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Users of the data should acknowledge the original authors of the
structural data.