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Information card for entry 2238497
Preview
| Coordinates | 2238497.cif |
|---|---|
| Structure factors | 2238497.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Di-μ-aqua-bis[aqua(5-carboxylato-1<i>H</i>-1,2,3-triazole-4-carboxylic acid-κ^2^<i>N</i>^3^,<i>O</i>^4^)lithium] |
|---|---|
| Formula | C8 H12 Li2 N6 O12 |
| Calculated formula | C8 H12 Li2 N6 O12 |
| SMILES | c1(c([nH]n[n]12)C(=O)[O-])C(O)=[O][Li]12([OH2])[OH2][Li]2([OH2])([OH2]1)[O]=C(O)c1c[nH]n[n]12 |
| Title of publication | Di-μ-aqua-bis[aqua(5-carboxylato-1<i>H</i>-1,2,3-triazole-4-carboxylic acid-κ^2^<i>N</i>^3^,<i>O</i>^4^)lithium] |
| Authors of publication | Starosta, Wojciech; Leciejewicz, Janusz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | m515 - m516 |
| a | 5.1264 ± 0.001 Å |
| b | 8.035 ± 0.0016 Å |
| c | 10.04 ± 0.002 Å |
| α | 68.6 ± 0.03° |
| β | 77.64 ± 0.03° |
| γ | 85.16 ± 0.03° |
| Cell volume | 376.11 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.073 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1385 |
| Weighted residual factors for all reflections included in the refinement | 0.1512 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238497.cif 2238497.hkl |
| 181306 | 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 2/23/84. |
2238497.cif 2238497.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. |
2238497.cif 2238497.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238497.cif 2238497.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238497.cif 2238497.hkl |
| 88633 | 2013-10-02 | cif/ Adding structures of 2238497 via cif-deposit CGI script. |
2238497.cif |
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Users of the data should acknowledge the original authors of the
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