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Information card for entry 2227872
Preview
| Coordinates | 2227872.cif |
|---|---|
| Structure factors | 2227872.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Piperazine-1,4-diium bis(2-carboxy-1<i>H</i>-pyrazole-4-carboxylate) tetrahydrate |
|---|---|
| Formula | C14 H26 N6 O12 |
| Calculated formula | C14 H26 N6 O12 |
| SMILES | C(=O)(O)c1cc(C(=O)[O-])n[nH]1.C1[NH2+]CC[NH2+]C1.O.O.C(=O)(c1cc(C(=O)[O-])n[nH]1)O.O.O |
| Title of publication | Piperazine-1,4-diium bis(2-carboxy-1<i>H</i>-pyrazole-4-carboxylate) tetrahydrate |
| Authors of publication | Zhou, Xin-Hui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2578 |
| a | 8.3363 ± 0.0013 Å |
| b | 16.246 ± 0.003 Å |
| c | 7.393 ± 0.0011 Å |
| α | 90° |
| β | 90.812 ± 0.003° |
| γ | 90° |
| Cell volume | 1001.1 ± 0.3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0773 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1365 |
| Weighted residual factors for all reflections included in the refinement | 0.1466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| 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. |
2227872.cif 2227872.hkl |
| 181199 | 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 2/22/78. |
2227872.cif 2227872.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. |
2227872.cif 2227872.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227872.cif 2227872.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. | 2227872.cif 2227872.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227872.cif 2227872.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227872.cif 2227872.hkl |
| 4909 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227872 via cif-deposit CGI script. |
2227872.cif |
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Users of the data should acknowledge the original authors of the
structural data.