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Information card for entry 7063854
Preview
| Coordinates | 7063854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H12 N10 O9 |
|---|---|
| Calculated formula | C7 H12 N10 O9 |
| Title of publication | A novel pentazolate with a delocalized cation and its cocrystal |
| Authors of publication | Zou, Jia; Zhang, Li; Chen, Zhengguo; Li, Haoran; Zhou, Qianzai; Wang, Xinyu; Huang, Ming; Yu, SiJia; Yang, Haijun |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2025 |
| a | 13.0759 ± 0.0009 Å |
| b | 8.8455 ± 0.0006 Å |
| c | 13.5603 ± 0.0009 Å |
| α | 90° |
| β | 107.872 ± 0.003° |
| γ | 90° |
| Cell volume | 1492.74 ± 0.18 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300043 (current) | 2025-06-11 | cif/ Adding structures of 7063853, 7063854 via cif-deposit CGI script. |
7063854.cif |
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Users of the data should acknowledge the original authors of the
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