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Information card for entry 2241265
Preview
| Coordinates | 2241265.cif |
|---|---|
| Structure factors | 2241265.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tris[4-(dimethylamino)pyridinium] tris(oxalato-κ^2^<i>O</i>,<i>O</i>')chromate(III) tetrahydrate |
|---|---|
| Formula | C27 H41 Cr N6 O16 |
| Calculated formula | C27 H41 Cr N6 O16 |
| SMILES | C1(=O)C(=O)O[Cr]23(O1)(OC(=O)C(=O)O3)OC(=O)C(=O)O2.c1cc(cc[nH+]1)N(C)C.[nH+]1ccc(N(C)C)cc1.O.O.c1cc(cc[nH+]1)N(C)C.O.O |
| Title of publication | Crystal structure of tris[4-(dimethylamino)pyridinium] tris(oxalato-κ^2^<i>O</i>,<i>O</i>')chromate(III) tetrahydrate |
| Authors of publication | Makon ma Houga, Noé; Capet, Frédéric; Nenwa, Justin; Bebga, Gouet; Foulon, Michel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1408 - 1410 |
| a | 19.1141 ± 0.0005 Å |
| b | 16.7537 ± 0.0004 Å |
| c | 11.0053 ± 0.0002 Å |
| α | 90° |
| β | 98.803 ± 0.001° |
| γ | 90° |
| Cell volume | 3482.73 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.0605 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
2241265.cif 2241265.hkl |
| 181913 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241265.cif 2241265.hkl |
| 169988 | 2015-11-04 | cif/ hkl/ Adding structures of 2241265 via cif-deposit CGI script. |
2241265.cif 2241265.hkl |
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