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Information card for entry 2238383
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| Coordinates | 2238383.cif |
|---|---|
| Structure factors | 2238383.hkl |
| Original IUCr paper | HTML |
| Chemical name | Triaqua(pyrazole-4-carboxylato-κ<i>N</i>^1^)lithium |
|---|---|
| Formula | C4 H9 Li N2 O5 |
| Calculated formula | C4 H9 Li N2 O5 |
| SMILES | [O-]C(=O)c1c[n]([nH]c1)[Li]([OH2])([OH2])[OH2] |
| Title of publication | Triaqua(pyrazole-4-carboxylato-κ<i>N</i>^1^)lithium |
| Authors of publication | Starosta, Wojciech; Leciejewicz, Janusz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | m438 |
| a | 7.2817 ± 0.0015 Å |
| b | 6.9635 ± 0.0014 Å |
| c | 15.186 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 770 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0615 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (current) | 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 2/23/83. |
2238383.cif 2238383.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2238383.cif 2238383.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238383.cif 2238383.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238383.cif 2238383.hkl |
| 88226 | 2013-09-04 | cif/ Adding structures of 2238383 via cif-deposit CGI script. |
2238383.cif |
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Users of the data should acknowledge the original authors of the
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