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Information card for entry 2230102
Preview
| Coordinates | 2230102.cif |
|---|---|
| Structure factors | 2230102.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Piperazine-1,4-diium pyridine-2,3-dicarboxylate methanol monosolvate |
|---|---|
| Formula | C12 H19 N3 O5 |
| Calculated formula | C12 H19 N3 O5 |
| SMILES | O=C([O-])c1ncccc1C(=O)[O-].[NH2+]1CC[NH2+]CC1.OC |
| Title of publication | Piperazine-1,4-diium pyridine-2,3-dicarboxylate methanol monosolvate |
| Authors of publication | Manteghi, Faranak; Ghadermazi, Mohammad; Kakaei, Nasrin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1122 |
| a | 8.2541 ± 0.0006 Å |
| b | 11.8988 ± 0.0008 Å |
| c | 13.8197 ± 0.0009 Å |
| α | 90° |
| β | 90.288 ± 0.002° |
| γ | 90° |
| Cell volume | 1357.27 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
2230102.cif 2230102.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230102.cif 2230102.hkl |
| 181223 | 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 2/23/01. |
2230102.cif 2230102.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. |
2230102.cif 2230102.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230102.cif 2230102.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. | 2230102.cif 2230102.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230102.cif 2230102.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230102.cif 2230102.hkl |
| 20172 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230102 via cif-deposit CGI script. |
2230102.cif |
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Users of the data should acknowledge the original authors of the
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