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Information card for entry 2018047
Preview
| Coordinates | 2018047.cif |
|---|---|
| Structure factors | 2018047.hkl |
| Original IUCr paper | HTML |
| Common name | (pipH~2~)(cdoH)~2~ |
|---|---|
| Chemical name | piperazine-1,4-diium bis(6-carboxy-4-oxo-4<i>H</i>-pyran-2-carboxylate) |
| Formula | C18 H18 N2 O12 |
| Calculated formula | C18 H18 N2 O12 |
| 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 | 6.788 ± 0.0003 Å |
| b | 8.065 ± 0.0004 Å |
| c | 8.5675 ± 0.0004 Å |
| α | 90.377 ± 0.002° |
| β | 94.11 ± 0.002° |
| γ | 104.538 ± 0.003° |
| Cell volume | 452.7 ± 0.04 Å3 |
| Cell temperature | 87 ± 2 K |
| Ambient diffraction temperature | 87 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0328 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.0923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180849 (current) | 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. |
2018047.cif 2018047.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. |
2018047.cif 2018047.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018047.cif 2018047.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. | 2018047.cif 2018047.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018047.cif 2018047.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2018047.cif 2018047.hkl |
| 19323 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2018046, 2018047 via cif-deposit CGI script. |
2018047.cif |
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Users of the data should acknowledge the original authors of the
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