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Information card for entry 2228785
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| Coordinates | 2228785.cif |
|---|---|
| Structure factors | 2228785.hkl |
| Original IUCr paper | HTML |
| Chemical name | Piperazine-1,4-diium bis(hydrogen 2-propyl-1<i>H</i>-imidazole-4,5-dicarboxylate) monohydrate |
|---|---|
| Formula | C20 H32 N6 O9 |
| Calculated formula | C20 H32 N6 O9 |
| SMILES | C(=O)(c1c(C(=O)O)nc(CCC)[nH]1)[O-].C1[NH2+]CC[NH2+]C1.O.C(=O)(c1c(C(=O)O)nc(CCC)[nH]1)[O-] |
| Title of publication | Piperazine-1,4-diium bis(hydrogen 2-propyl-1<i>H</i>-imidazole-4,5-dicarboxylate) monohydrate |
| Authors of publication | Gao, Zhu-Qing; Gu, Jin-Zhong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o31 |
| a | 11.288 ± 0.002 Å |
| b | 15.965 ± 0.003 Å |
| c | 14.449 ± 0.004 Å |
| α | 90° |
| β | 101.296 ± 0.012° |
| γ | 90° |
| Cell volume | 2553.5 ± 1 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0741 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181208 (current) | 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 2/22/87. |
2228785.cif 2228785.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. |
2228785.cif 2228785.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228785.cif 2228785.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. | 2228785.cif 2228785.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228785.cif 2228785.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228785.cif 2228785.hkl |
| 9938 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228785 via cif-deposit CGI script. |
2228785.cif |
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Users of the data should acknowledge the original authors of the
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