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Information card for entry 2312153
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| Coordinates | 2312153.cif |
|---|---|
| Structure factors | 2312153.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,2,5-Tellurodiazole-3,4-dicarbonitrile tetraphenylphosphonium chloride |
|---|---|
| Formula | C28 H20 Cl N4 P Te |
| Calculated formula | C28 H20 Cl N4 P Te |
| Title of publication | <sup>77</sup>Se and <sup>125</sup>Te solid-state NMR and X-ray diffraction structural study of chalcogen-bonded 3,4-dicyano-1,2,5-chalcogenodiazole cocrystals. |
| Authors of publication | Nag, Tamali; Ovens, Jeffrey S.; Bryce, David L. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | Pt 10 |
| Pages of publication | 517 - 523 |
| a | 18.2538 ± 0.0005 Å |
| b | 7.3008 ± 0.0002 Å |
| c | 20.0497 ± 0.0005 Å |
| α | 90° |
| β | 106.867 ± 0.002° |
| γ | 90° |
| Cell volume | 2557.02 ± 0.12 Å3 |
| Cell temperature | 208 ± 2 K |
| Ambient diffraction temperature | 208 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0389 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.056 |
| Weighted residual factors for all reflections included in the refinement | 0.0609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285196 (current) | 2023-07-13 | cif/ hkl/ Adding structures of 2312153, 2312154, 2312155 via cif-deposit CGI script. |
2312153.cif 2312153.hkl |
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Users of the data should acknowledge the original authors of the
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