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Information card for entry 2018046
Preview
| Coordinates | 2018046.cif |
|---|---|
| Structure factors | 2018046.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | pipzH2(2+)cdo(2-).H2O |
|---|---|
| Chemical name | piperazine-1,4-diium 4-oxo-4<i>H</i>-pyran-2,6-dicarboxylate monohydrate |
| Formula | C11 H16 N2 O7 |
| Calculated formula | C11 H16 N2 O7 |
| SMILES | o1c(cc(=O)cc1C(=O)[O-])C(=O)[O-].O.C1C[NH2+]CC[NH2+]1 |
| Title of publication | Statistically disordered short hydrogen bonds in (pipzH~2~)(cdoH)~2~ and a comparison with (pipzH~2~)(cdo)·H~2~O (pipz is piperazine and cdoH~2~ is chelidonic acid) |
| Authors of publication | Ghadermazi, Mohammad; Olmstead, Marilyn M.; Attar Gharamaleki, Jafar; Rostami, Shahideh |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o134 - o138 |
| a | 6.8003 ± 0.0003 Å |
| b | 11.3961 ± 0.0005 Å |
| c | 16.1548 ± 0.0007 Å |
| α | 90° |
| β | 92.968 ± 0.002° |
| γ | 90° |
| Cell volume | 1250.27 ± 0.09 Å3 |
| Cell temperature | 87 ± 2 K |
| Ambient diffraction temperature | 87 ± 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 | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018046.cif 2018046.hkl |
| 180849 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/80. |
2018046.cif 2018046.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018046.cif 2018046.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018046.cif 2018046.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. | 2018046.cif 2018046.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018046.cif 2018046.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2018046.cif 2018046.hkl |
| 19323 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2018046, 2018047 via cif-deposit CGI script. |
2018046.cif |
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Users of the data should acknowledge the original authors of the
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