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Information card for entry 4301451
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| Coordinates | 4301451.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 4,5-Dicyano-2H-1,2,3triazole |
|---|---|
| Chemical name | 4,5-Dicyano-2H-1,2,3triazole? |
| Formula | C4 H N5 |
| Calculated formula | C4 H N5 |
| SMILES | n1[nH]nc(c1C#N)C#N |
| Title of publication | Synthesis and Characterization of 4,5-Dicyano-2H-1,2,3-triazole and Its Sodium, Ammonium, and Guanidinium Salts |
| Authors of publication | Margaret-Jane Crawford; Konstantin Karaghiosoff; Thomas M. Klapötke; Franz A. Martin |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 1731 - 1743 |
| a | 6.0162 ± 0.0006 Å |
| b | 11.2171 ± 0.001 Å |
| c | 7.5625 ± 0.0007 Å |
| α | 90° |
| β | 94.214 ± 0.008° |
| γ | 90° |
| Cell volume | 508.97 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.114 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.191 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4301451.cif |
| 179052 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/14. |
4301451.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4301451.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4301451.cif |
| 1054 | 2010-03-28 | cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing. |
4301451.cif |
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