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Information card for entry 2239587
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| Coordinates | 2239587.cif |
|---|---|
| Structure factors | 2239587.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2,6-Lutidinium dihydrogendecavanadate dihydrate |
|---|---|
| Chemical name | Tetrakis(2,6-dimethylpyridinium) dihydrogen decavanadate dihydrate |
| Formula | C28 H46 N4 O30 V10 |
| Calculated formula | C28 H46 N4 O30 V10 |
| SMILES | [nH+]1c(C)cccc1C.[nH+]1c(C)cccc1C.O=[V]1234O[V]567(O[V]89%10%11O[V]%12%13%14(O[V]%15%16%17(=O)O[V]%18(=O)(O%12)([O]28)[OH]3[V]238([O]9%13%15%18[V]9(=O)(O%17)(O%14)[O]3[V]3(=O)(O6)(O[V](O1)(=O)(O5)(O2)[O]47%1183)[OH]%109)O%16)=O)=O.O.[nH+]1c(C)cccc1C.[nH+]1c(C)cccc1C.O |
| Title of publication | Tetrakis(2,6-dimethylpyridinium) dihydrogen decavanadate dihydrate |
| Authors of publication | Rakovský, Erik; Krivosudský, Lukáš |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | m225 - m226 |
| a | 24.7777 ± 0.0005 Å |
| b | 8.35654 ± 0.00016 Å |
| c | 25.0089 ± 0.0006 Å |
| α | 90° |
| β | 113.878 ± 0.003° |
| γ | 90° |
| Cell volume | 4735 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| 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. |
2239587.cif 2239587.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239587.cif 2239587.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. |
2239587.cif 2239587.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. |
2239587.cif 2239587.hkl |
| 114127 | 2014-05-22 | cif/ hkl/ Adding structures of 2239587 via cif-deposit CGI script. |
2239587.cif 2239587.hkl |
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Users of the data should acknowledge the original authors of the
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