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Information card for entry 4342070
Preview
| Coordinates | 4342070.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H16 N6 S3 |
|---|---|
| Calculated formula | C22 H16 N6 S3 |
| SMILES | s1c(c2nn(C(n3nc(cc3)c3sccc3)n3nc(cc3)c3sccc3)cc2)ccc1 |
| Title of publication | Tris(pyrazolyl)methanides of the Alkaline Earth Metals: Influence of the Substitution Pattern on Stability and Degradation. |
| Authors of publication | Müller, Christoph; Koch, Alexander; Görls, Helmar; Krieck, Sven; Westerhausen, Matthias |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 2 |
| Pages of publication | 635 - 645 |
| a | 9.9824 ± 0.0002 Å |
| b | 21.6608 ± 0.0004 Å |
| c | 10.9294 ± 0.0002 Å |
| α | 90° |
| β | 117.173 ± 0.001° |
| γ | 90° |
| Cell volume | 2102.4 ± 0.07 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 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 | 0.0581 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4342070.cif |
| 179523 | 2016-03-24 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/20. |
4342070.cif |
| 130507 | 2015-02-04 | cif/ Updating files of 4342066, 4342067, 4342068, 4342069, 4342070, 4342071, 4342072, 4342073, 4342074, 4342075 Original log message: Adding full bibliography for 4342066--4342075.cif. |
4342070.cif |
| 129787 | 2015-01-17 | cif/ Adding structures of 4342066, 4342067, 4342068, 4342069, 4342070, 4342071, 4342072, 4342073, 4342074, 4342075 via cif-deposit CGI script. |
4342070.cif |
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Users of the data should acknowledge the original authors of the
structural data.