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Information card for entry 2235299
Preview
| Coordinates | 2235299.cif |
|---|---|
| Structure factors | 2235299.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(3,5-di-<i>tert</i>-butyl-4<i>H</i>-1,2,4-triazol-4-amine- κ<i>N</i>^1^)(nitrato-κ<i>O</i>)silver(I) ethanol monosolvate monohydrate |
|---|---|
| Formula | C22 H48 Ag N9 O5 |
| Calculated formula | C22 H48 Ag N9 O5 |
| SMILES | [Ag](ON(=O)=O)([n]1nc(n(N)c1C(C)(C)C)C(C)(C)C)[n]1nc(n(N)c1C(C)(C)C)C(C)(C)C.OCC.O |
| Title of publication | Bis(3,5-di-<i>tert</i>-butyl-4<i>H</i>-1,2,4-triazol-4-amine-κ<i>N</i>^1^)(nitrato-κ<i>O</i>)silver(I) ethanol monosolvate monohydrate |
| Authors of publication | Liu, Ya-Mei; Chen, Jing-Huo; Yang, Guang; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | m731 |
| a | 10.149 ± 0.002 Å |
| b | 14.802 ± 0.003 Å |
| c | 20.405 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3065.4 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0682 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235299.cif 2235299.hkl |
| 181274 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/52. |
2235299.cif 2235299.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235299.cif 2235299.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235299.cif 2235299.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235299.cif 2235299.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235299.cif 2235299.hkl |
| 61985 | 2012-07-05 | cif/ Adding structures of 2235299 via cif-deposit CGI script. |
2235299.cif |
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Users of the data should acknowledge the original authors of the
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