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Information card for entry 2239584
Preview
| Coordinates | 2239584.cif |
|---|---|
| Structure factors | 2239584.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[tris(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II)] diaquabis(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) hexabromide dihydrate |
|---|---|
| Formula | C24 H88 Br6 N16 Ni3 O4 |
| Calculated formula | C24 H88 Br6 N16 Ni3 O4 |
| SMILES | C1CC[NH2][Ni]23([NH2]1)([NH2]CCC[NH2]3)[NH2]CCC[NH2]2.[OH2][Ni]12([NH2]CCC[NH2]1)([NH2]CCC[NH2]2)[OH2].O.[Br-].[Br-].[Br-].C1CC[NH2][Ni]23([NH2]1)([NH2]CCC[NH2]2)[NH2]CCC[NH2]3.O.[Br-].[Br-].[Br-] |
| Title of publication | Bis[tris(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II)] diaquabis(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) hexabromide dihydrate |
| Authors of publication | Yangui, Aymen; Rekik, Walid; Elleuch, Slim; Abid, Younes |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | m227 - m228 |
| a | 8.76 ± 0.005 Å |
| b | 13.327 ± 0.005 Å |
| c | 13.387 ± 0.005 Å |
| α | 107.774 ± 0.005° |
| β | 109.045 ± 0.005° |
| γ | 99.504 ± 0.005° |
| Cell volume | 1344.6 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0915 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| 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. |
2239584.cif 2239584.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239584.cif 2239584.hkl |
| 181314 | 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 2/23/95. |
2239584.cif 2239584.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. |
2239584.cif 2239584.hkl |
| 114124 | 2014-05-22 | cif/ hkl/ Adding structures of 2239584 via cif-deposit CGI script. |
2239584.cif 2239584.hkl |
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Users of the data should acknowledge the original authors of the
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