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Information card for entry 2239419
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| Coordinates | 2239419.cif |
|---|---|
| Structure factors | 2239419.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaquabis[5-(2-pyrazin-2-yl)tetrazolato]copper(II)–pyrazine-2-carbonitrile (1/2) |
|---|---|
| Formula | C20 H16 Cu N18 O2 |
| Calculated formula | C20 H16 Cu N18 O2 |
| SMILES | c12c3cncc[n]3[Cu]3(n2nnn1)([n]1c(c2n3nnn2)cncc1)([OH2])[OH2].C(#N)c1nccnc1.C(#N)c1cnccn1 |
| Title of publication | Diaquabis[5-(2-pyrazin-2-yl)tetrazolato]copper(II)–pyrazine-2-carbonitrile (1/2) |
| Authors of publication | Bensegueni, Mohamed Abdellatif; Cherouana, Aouatef; Dahaoui, Slimane; Boudraa, Issam |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | m80 - m81 |
| a | 13.591 ± 0.002 Å |
| b | 12.784 ± 0.003 Å |
| c | 7.216 ± 0.002 Å |
| α | 90° |
| β | 104.93 ± 0.02° |
| γ | 90° |
| Cell volume | 1211.4 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0344 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.0699 |
| Weighted residual factors for all reflections included in the refinement | 0.0746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| 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. |
2239419.cif 2239419.hkl |
| 181894 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239419.cif 2239419.hkl |
| 181313 | 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 2/23/94. |
2239419.cif 2239419.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. |
2239419.cif 2239419.hkl |
| 110702 | 2014-04-19 | cif/ hkl/ Adding structures of 2239419 via cif-deposit CGI script. |
2239419.cif 2239419.hkl |
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Users of the data should acknowledge the original authors of the
structural data.