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Information card for entry 2235790
Preview
| Coordinates | 2235790.cif |
|---|---|
| Structure factors | 2235790.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaquabis(5-carboxy-1<i>H</i>-imidazole-4- carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)iron(II) |
|---|---|
| Formula | C10 H10 Fe N4 O10 |
| Calculated formula | C10 H10 Fe N4 O10 |
| SMILES | [Fe]12([n]3c[nH]c(c3C(=O)O1)C(=O)O)([n]1c[nH]c(c1C(=O)O2)C(=O)O)([OH2])[OH2] |
| Title of publication | Triclinic modification of diaquabis(5-carboxy-1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)iron(II) |
| Authors of publication | Ohshima, Eriko; Yoshida, Kazuki; Sugiyama, Kazumasa; Uekusa, Hidehiro |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1093 - m1094 |
| a | 4.929 ± 0.0005 Å |
| b | 6.4258 ± 0.0006 Å |
| c | 12.2812 ± 0.001 Å |
| α | 78.161 ± 0.003° |
| β | 85.175 ± 0.003° |
| γ | 72.776 ± 0.004° |
| Cell volume | 363.52 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0819 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0685 |
| Weighted residual factors for all reflections included in the refinement | 0.0754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.916 |
| Diffraction radiation wavelength | 0.71069 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. |
2235790.cif 2235790.hkl |
| 181279 | 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 2/23/57. |
2235790.cif 2235790.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. |
2235790.cif 2235790.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235790.cif 2235790.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. | 2235790.cif 2235790.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235790.cif 2235790.hkl |
| 65817 | 2012-09-06 | cif/ Adding structures of 2235790 via cif-deposit CGI script. |
2235790.cif |
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Users of the data should acknowledge the original authors of the
structural data.