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Information card for entry 2230642
Preview
| Coordinates | 2230642.cif |
|---|---|
| Structure factors | 2230642.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaquabis(4-carboxy-2-ethyl-1<i>H</i>-imidazole-5-carboxylato- κ^2^<i>N</i>^3^,<i>O</i>^4^)manganese(II) <i>N</i>,<i>N</i>-dimethylformamide disolvate |
|---|---|
| Formula | C20 H32 Mn N6 O12 |
| Calculated formula | C20 H32 Mn N6 O12 |
| SMILES | CN(C)C=O.[Mn]12([n]3c(CC)[nH]c(c3C(O)=[O]2)C(=O)[O-])([n]2c(CC)[nH]c(c2C(O)=[O]1)C(=O)[O-])([OH2])[OH2].CN(C)C=O |
| Title of publication | Diaquabis(4-carboxy-2-ethyl-1<i>H</i>-imidazole-5-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)manganese(II) <i>N</i>,<i>N</i>-dimethylformamide disolvate |
| Authors of publication | Zhang, Gang; Wang, Yong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m828 |
| a | 7.3246 ± 0.0002 Å |
| b | 9.007 ± 0.0002 Å |
| c | 12.0541 ± 0.0003 Å |
| α | 68.841 ± 0.001° |
| β | 77.78 ± 0.001° |
| γ | 70.132 ± 0.001° |
| Cell volume | 693.89 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
2230642.cif 2230642.hkl |
| 181228 | 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 2/23/06. |
2230642.cif 2230642.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. |
2230642.cif 2230642.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230642.cif 2230642.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. | 2230642.cif 2230642.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230642.cif 2230642.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230642.cif 2230642.hkl |
| 22957 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230642 via cif-deposit CGI script. |
2230642.cif |
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Users of the data should acknowledge the original authors of the
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