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Information card for entry 2229521
Preview
| Coordinates | 2229521.cif |
|---|---|
| Structure factors | 2229521.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(cyanato-κ<i>N</i>)bis(5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine- κ<i>N</i>^3^)zinc |
|---|---|
| Formula | C16 H16 N10 O2 Zn |
| Calculated formula | C16 H16 N10 O2 Zn |
| SMILES | [Zn]([n]1cnn2c1nc(C)cc2C)([n]1cnn2c1nc(C)cc2C)(N=C=O)N=C=O |
| Title of publication | Bis(cyanato-κ<i>N</i>)bis(5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-κ<i>N</i>^3^)zinc |
| Authors of publication | Caballero, Ana B.; Quirós, Miguel; Rodríguez-Diéguez, Antonio; Salas, Juan M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | m345 |
| a | 10.0023 ± 0.0015 Å |
| b | 10.8168 ± 0.0016 Å |
| c | 11.1094 ± 0.0016 Å |
| α | 116.772 ± 0.002° |
| β | 107.226 ± 0.002° |
| γ | 98.557 ± 0.002° |
| Cell volume | 967.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229521.cif 2229521.hkl |
| 181216 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/95. |
2229521.cif 2229521.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229521.cif 2229521.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229521.cif 2229521.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. | 2229521.cif 2229521.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229521.cif 2229521.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229521.cif 2229521.hkl |
| 17584 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229521 via cif-deposit CGI script. |
2229521.cif |
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Users of the data should acknowledge the original authors of the
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