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Information card for entry 8105091
Preview
| Coordinates | 8105091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H10 N10 O2 |
|---|---|
| Calculated formula | C14 H10 N10 O2 |
| SMILES | [O-]n1nnnc1c1nnnn1O.n1cccc2c1c1[nH+]cccc1cc2 |
| Title of publication | The cocrystal structure of 1′-hydroxy-1H,1′H-[5,5′-bitetrazol]-1-olate and 1,10-phenanthrolin-1-ium, C14H10N10O2 |
| Authors of publication | Jiaping, Zhu; Gang, Wang; Dang, Wu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 2 |
| Pages of publication | 307 - 308 |
| a | 9.6366 ± 0.0019 Å |
| b | 9.5098 ± 0.0019 Å |
| c | 16.095 ± 0.003 Å |
| α | 90° |
| β | 103.59 ± 0.03° |
| γ | 90° |
| Cell volume | 1433.7 ± 0.5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153.15 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 | 0.0663 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274781 (current) | 2022-05-02 | cif/ Adding structures of 8105091 via cif-deposit CGI script. |
8105091.cif |
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Users of the data should acknowledge the original authors of the
structural data.