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Information card for entry 2229697
Preview
| Coordinates | 2229697.cif |
|---|---|
| Structure factors | 2229697.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(1-methyl-4-oxoimidazolidin-2-iminium) diaquabis(pyridine-2,4-dicarboxylato-κ^2^<i>N</i>,<i>O</i>^2^)zincate(II) dihydrate |
|---|---|
| Formula | C22 H30 N8 O14 Zn |
| Calculated formula | C22 H30 N8 O14 Zn |
| SMILES | c12cc(cc[n]2[Zn]2(OC1=O)([n]1c(cc(cc1)C(=O)[O-])C(=O)O2)([OH2])[OH2])C(=O)[O-].C1(N(CC(=O)N1)C)=[NH2+].O.C1(N(CC(=O)N1)C)=[NH2+].O |
| Title of publication | Bis(1-methyl-4-oxoimidazolidin-2-iminium) diaquabis(pyridine-2,4-dicarboxylato-κ^2^<i>N</i>,<i>O</i>^2^)zincate(II) dihydrate |
| Authors of publication | Aghabozorg, Hossein; Jafarbak, Fatemeh; Mirzaei, Masoud; Notash, Behrouz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m435 - m436 |
| a | 5.3209 ± 0.0011 Å |
| b | 8.3893 ± 0.0017 Å |
| c | 16.621 ± 0.003 Å |
| α | 81.58 ± 0.03° |
| β | 85.26 ± 0.03° |
| γ | 74.09 ± 0.03° |
| Cell volume | 705.1 ± 0.3 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 | 0.0417 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229697.cif 2229697.hkl |
| 181217 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/96. |
2229697.cif 2229697.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229697.cif 2229697.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229697.cif 2229697.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. | 2229697.cif 2229697.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229697.cif 2229697.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229697.cif 2229697.hkl |
| 19164 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229697 via cif-deposit CGI script. |
2229697.cif |
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Users of the data should acknowledge the original authors of the
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