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Information card for entry 8107349
Preview
| Coordinates | 8107349.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H17 I N4 |
|---|---|
| Calculated formula | C20 H17 I N4 |
| SMILES | [I-].n1[n+](c2ccccc2)cn(c2ccccc2)c1Nc1ccccc1 |
| Title of publication | The crystal structure of 3-anilino-1,4-diphenyl-4H-1,2,4-triazol-1-ium iodide, C20H17N4I |
| Authors of publication | Lee, Hon Man; Hung, Hsiu-Yu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 1 |
| Pages of publication | 49 - 50 |
| a | 7.304 ± 0.003 Å |
| b | 14.83 ± 0.007 Å |
| c | 16.482 ± 0.007 Å |
| α | 90° |
| β | 98.202 ± 0.012° |
| γ | 90° |
| Cell volume | 1767 ± 1.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.1221 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284452 (current) | 2023-06-12 | cif/ Adding structures of 8107349 via cif-deposit CGI script. |
8107349.cif |
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