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Information card for entry 2241520
Preview
| Coordinates | 2241520.cif |
|---|---|
| Structure factors | 2241520.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(isonicotinato-κ<i>O</i>)nickel(II) |
|---|---|
| Formula | C28 H46 N8 Ni O4 |
| Calculated formula | C28 H46 N8 Ni O4 |
| SMILES | C1[NH]2CN(C[NH]3CC[NH]4[Ni]23(OC(=O)c2ccncc2)([NH](CN(C4)CCCC)C1)OC(=O)c1ccncc1)CCCC |
| 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(isonicotinato-κ<i>O</i>)nickel(II) determined from synchrotron data |
| Authors of publication | Shin, Jong Won; Kim, Dae-Woong; Moon, Dohyun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 223 - 225 |
| a | 8.063 ± 0.0016 Å |
| b | 8.511 ± 0.0017 Å |
| c | 10.927 ± 0.002 Å |
| α | 80.52 ± 0.03° |
| β | 88.26 ± 0.03° |
| γ | 86.44 ± 0.03° |
| Cell volume | 738 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0499 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.62998 Å |
| Diffraction radiation type | synchrotron |
| 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. |
2241520.cif 2241520.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241520.cif 2241520.hkl |
| 174798 | 2016-01-23 | cif/ hkl/ Adding structures of 2241520 via cif-deposit CGI script. |
2241520.cif 2241520.hkl |
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Users of the data should acknowledge the original authors of the
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