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Information card for entry 2229692
Preview
| Coordinates | 2229692.cif |
|---|---|
| Structure factors | 2229692.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[[μ~2~-aqua-μ~3~-(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxylato- κ^4^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4^:<i>O</i>^5^)-sodium] hemihydrate] |
|---|---|
| Formula | C8 H12 N2 Na O5.5 |
| Calculated formula | C8 H12 N2 Na O5.5 |
| SMILES | [O-]C(=O)c1[nH]c(nc1C(=O)O)CCC.[Na+].O.O |
| Title of publication | Poly[[μ~2~-aqua-μ~3~-(4-carboxy-2-propyl-1<i>H</i>-imidazole-5-carboxylato-κ^4^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4^:<i>O</i>^5^)-sodium] hemihydrate] |
| Authors of publication | Huang, Zhong-Jing; Tang, Jin-Niu; Luo, Zhi-Rong; Wang, Dai-Yin; Wei, Huan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m408 |
| a | 15.406 ± 0.004 Å |
| b | 15.478 ± 0.004 Å |
| c | 10.734 ± 0.003 Å |
| α | 90° |
| β | 118.364 ± 0.003° |
| γ | 90° |
| Cell volume | 2252.3 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0415 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181217 (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 2/22/96. |
2229692.cif 2229692.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. |
2229692.cif 2229692.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229692.cif 2229692.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. | 2229692.cif 2229692.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229692.cif 2229692.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229692.cif 2229692.hkl |
| 19159 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229692 via cif-deposit CGI script. |
2229692.cif |
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Users of the data should acknowledge the original authors of the
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