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Information card for entry 2233009
Preview
| Coordinates | 2233009.cif |
|---|---|
| Structure factors | 2233009.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Hexaaquacobalt(II) bis(5-acetyl-2-hydroxybenzoate) dihydrate |
|---|---|
| Formula | C18 H30 Co O16 |
| Calculated formula | C18 H30 Co O16 |
| SMILES | C(=O)(c1c(ccc(c1)C(=O)C)O)[O-].[OH2][Co]([OH2])([OH2])([OH2])([OH2])[OH2].O.C(=O)(c1cc(ccc1O)C(=O)C)[O-].O |
| Title of publication | Hexaaquacobalt(II) bis(5-acetyl-2-hydroxybenzoate) dihydrate |
| Authors of publication | Han, Li-Jun; Yang, Shu-Ping; Fu, Lin-Lin; Gao, Hai-Lei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | m1733 |
| a | 10.6238 ± 0.001 Å |
| b | 13.6271 ± 0.0012 Å |
| c | 33.318 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4823.5 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 73 |
| Hermann-Mauguin space group symbol | I b c a |
| Hall space group symbol | -I 2b 2c |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
2233009.cif 2233009.hkl |
| 181252 | 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 2/23/30. |
2233009.cif 2233009.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. |
2233009.cif 2233009.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233009.cif 2233009.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. | 2233009.cif 2233009.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2233009.cif 2233009.hkl |
| 31902 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2233009 via cif-deposit CGI script. |
2233009.cif |
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Users of the data should acknowledge the original authors of the
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