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Information card for entry 2240776
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| Coordinates | 2240776.cif |
|---|---|
| Structure factors | 2240776.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (1,4,7,10-Tetraazacyclododecane-κ^4^<i>N</i>)(tricyanomethanido-κ<i>N</i>)copper tricyanomethanide |
|---|---|
| Formula | C16 H20 Cu N10 |
| Calculated formula | C16 H20 Cu N10 |
| SMILES | [Cu]123([NH]4CC[NH]1CC[NH]2CC[NH]3CC4)N=C=C(C#N)C#N.N#C[C-](C#N)C#N |
| Title of publication | Crystal structures of (1,4,7,10-tetraazacyclododecane-κ^4^<i>N</i>)bis(tricyanomethanido-κ<i>N</i>)nickel and (1,4,7,10-tetraazacyclododecane-κ^4^<i>N</i>)(tricyanomethanido-κ<i>N</i>)copper tricyanomethanide |
| Authors of publication | Luo, Jun; Zhang, Xin-Rong; Qiu, Li-Juan; Yang, Feng; Liu, Bao-Shu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 693 - 697 |
| a | 7.4074 ± 0.0015 Å |
| b | 11.552 ± 0.002 Å |
| c | 11.625 ± 0.002 Å |
| α | 89.187 ± 0.003° |
| β | 88.236 ± 0.003° |
| γ | 78.579 ± 0.003° |
| Cell volume | 974.6 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240776.cif 2240776.hkl |
| 181907 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240776.cif 2240776.hkl |
| 137308 | 2015-05-24 | cif/ hkl/ Adding structures of 2240775, 2240776 via cif-deposit CGI script. |
2240776.cif 2240776.hkl |
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