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Information card for entry 2237331
Preview
| Coordinates | 2237331.cif |
|---|---|
| Structure factors | 2237331.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(2-amino-4-methylpyrimidin-1-ium) hexaaquacobalt(II) disulfate dihydrate |
|---|---|
| Formula | C10 H32 Co N6 O16 S2 |
| Calculated formula | C10 H32 Co N6 O16 S2 |
| SMILES | c1(nc(C)cc[nH+]1)N.[OH2][Co]([OH2])([OH2])([OH2])([OH2])[OH2].O=S(=O)([O-])[O-].O.c1(nc(cc[nH+]1)C)N.[O-]S(=O)(=O)[O-].O |
| Title of publication | Bis(2-amino-4-methylpyrimidin-1-ium) hexaaquacobalt(II) disulfate dihydrate |
| Authors of publication | Mirzaei, M.; Eshtiagh-Hosseini, H.; Zarghami, S.; Karrabi, Z.; Saeedi, M.; Mague, J. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | m128 |
| a | 6.4116 ± 0.0006 Å |
| b | 7.7751 ± 0.0007 Å |
| c | 13.0423 ± 0.0012 Å |
| α | 80.136 ± 0.001° |
| β | 80.413 ± 0.001° |
| γ | 73.231 ± 0.001° |
| Cell volume | 608.57 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0273 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| 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. |
2237331.cif 2237331.hkl |
| 181295 | 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 2/23/73. |
2237331.cif 2237331.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. |
2237331.cif 2237331.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237331.cif 2237331.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237331.cif 2237331.hkl |
| 75342 | 2013-03-09 | cif/ Adding structures of 2237331 via cif-deposit CGI script. |
2237331.cif |
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Users of the data should acknowledge the original authors of the
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