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Information card for entry 2230794
Preview
| Coordinates | 2230794.cif |
|---|---|
| Structure factors | 2230794.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-Carboxy-2-isopropyl-1<i>H</i>-imidazol-3-ium-4-carboxylate monohydrate |
|---|---|
| Formula | C8 H12 N2 O5 |
| Calculated formula | C8 H12 N2 O5 |
| SMILES | C(=O)(c1c(C(=O)[O-])[nH]c(C(C)C)[nH+]1)O.O |
| Title of publication | 5-Carboxy-2-isopropyl-1<i>H</i>-imidazol-3-ium-4-carboxylate monohydrate |
| Authors of publication | Du, Chao-Jun; Shi, Zheng-Hai; Wang, Li-Sheng; Du, Chao-Ling |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1837 |
| a | 7.828 ± 0.002 Å |
| b | 14.308 ± 0.004 Å |
| c | 8.93 ± 0.002 Å |
| α | 90° |
| β | 93.59 ± 0.003° |
| γ | 90° |
| Cell volume | 998.2 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0586 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1121 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2230794.cif 2230794.hkl |
| 181229 | 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 2/23/07. |
2230794.cif 2230794.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. |
2230794.cif 2230794.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230794.cif 2230794.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. | 2230794.cif 2230794.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230794.cif 2230794.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230794.cif 2230794.hkl |
| 23112 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230794 via cif-deposit CGI script. |
2230794.cif |
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Users of the data should acknowledge the original authors of the
structural data.