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Information card for entry 2240834
Preview
| Coordinates | 2240834.cif |
|---|---|
| Structure factors | 2240834.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>trans</i>-(1,8-Dibutyl-1,3,6,8,10,13-hexaazacyclotetradecane-κ^4^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^10^,<i>N</i>^13^)bis(thiocyanato-κ<i>N</i>)nickel(II) |
|---|---|
| Formula | C18 H38 N8 Ni S2 |
| Calculated formula | C18 H38 N8 Ni S2 |
| Title of publication | Crystal structure of <i>trans</i>-(1,8-dibutyl-1,3,6,8,10,13-hexaazacyclotetradecane-κ^4^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^10^,<i>N</i>^13^)bis(thiocyanato-κ<i>N</i>)nickel(II) from synchrotron data |
| Authors of publication | Kim, Dae-Woong; Kim, Jong Jin; Shin, Jong Won; Kim, Jin Hong; Moon, Dohyun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 779 - 782 |
| a | 8.661 ± 0.0017 Å |
| b | 12.027 ± 0.002 Å |
| c | 12.56 ± 0.003 Å |
| α | 94.66 ± 0.03° |
| β | 97.99 ± 0.03° |
| γ | 110.04 ± 0.03° |
| Cell volume | 1205.4 ± 0.5 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0436 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.63 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2240834.cif 2240834.hkl |
| 181908 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240834.cif 2240834.hkl |
| 139202 | 2015-06-14 | cif/ hkl/ Adding structures of 2240834 via cif-deposit CGI script. |
2240834.cif 2240834.hkl |
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Users of the data should acknowledge the original authors of the
structural data.