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Information card for entry 2019804
Preview
| Coordinates | 2019804.cif |
|---|---|
| Structure factors | 2019804.hkl |
| Original IUCr paper | HTML |
| Common name | lithium (2,4-dichlorophenoxy)acetate trihydrate |
|---|---|
| Chemical name | Poly[[aqua[μ~3~-2-(2,4-dichlorophenoxy)acetato-κ^3^<i>O</i>^1^:<i>O</i>^1^:<i>O</i>^1'^:]lithium(I)] dihydrate] |
| Formula | C8 H11 Cl2 Li O6 |
| Calculated formula | C8 H11 Cl2 Li O6 |
| SMILES | [Li]1([OH2])[O](C(=O)COc2c(Cl)cc(Cl)cc2)[Li]2([OH2])[O](C(=[O]1)COc1c(Cl)cc(Cl)cc1)[Li]1([OH2])[O](C(=[O]2)COc2c(Cl)cc(Cl)cc2)[Li]([OH2])OC(=[O]1)COc1c(Cl)cc(Cl)cc1.O.O.O.O.O.O.O.O |
| Title of publication | Low-dimensional coordination polymeric structures in alkali metal complex salts of the herbicide (2,4-dichlorophenoxy)acetic acid (2,4-D) |
| Authors of publication | Smith, Graham |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| a | 7.8705 ± 0.0004 Å |
| b | 4.9984 ± 0.0003 Å |
| c | 30.9367 ± 0.0017 Å |
| α | 90° |
| β | 90.343 ± 0.005° |
| γ | 90° |
| Cell volume | 1217.03 ± 0.12 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0383 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections included in the refinement | 0.0754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209447 (current) | 2018-08-07 | cif/2/ Removing duplicate rows from the ATOM_TYPE loop in entries 2000415, 2002890, 2003204, 2003374, 2005076, 2005527, 2005892, 2006239, 2007746, 2009363, 2009442, 2010816, 2011730, 2012013, 2012363, 2013930, 2017021, 2019362, 2019804. |
2019804.cif 2019804.hkl |
| 181868 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019804.cif 2019804.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019804.cif 2019804.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019804.cif 2019804.hkl |
| 130098 | 2015-01-25 | cif/ hkl/ Adding structures of 2019804, 2019805, 2019806 via cif-deposit CGI script. |
2019804.cif 2019804.hkl |
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Users of the data should acknowledge the original authors of the
structural data.