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Information card for entry 1518475
Preview
| Coordinates | 1518475.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2-piperazine-1-yl-ethyl ammonium tris(hydrogensquarate) monohydrate |
|---|---|
| Formula | C19 H22 N2 O13 |
| Calculated formula | C19 H24 N2 O13 |
| SMILES | OC1=C([O-])C(=O)C1=O.OC1=C([O-])C(=O)C1=O.O.C1CC[NH+](CC1)CC[NH3+].O=C1C(=C(O)C1=O)O |
| Title of publication | Solid-state UV-MALDI mass spectrometric quantitation of fluroxypyr and triclopyr in soil |
| Authors of publication | Ivanova, B.; Spiteller, M. |
| Journal of publication | Environmental Geochemistry and Health |
| Year of publication | 2015 |
| a | 9.975 ± 0.003 Å |
| b | 11.085 ± 0.003 Å |
| c | 18.066 ± 0.005 Å |
| α | 90° |
| β | 94.823 ± 0.008° |
| γ | 90° |
| Cell volume | 1990.5 ± 1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1096 |
| Residual factor for significantly intense reflections | 0.0797 |
| Weighted residual factors for significantly intense reflections | 0.1926 |
| Weighted residual factors for all reflections included in the refinement | 0.2152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.874 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186186 (current) | 2016-09-06 | cif/1/51/ Adding two attached hydrogens for the oxygen atom of the water molecule. |
1518475.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518475.cif |
| 132159 | 2015-02-21 | cif/1/51/84/ (antanas@koala.ibt.lt) Fixing bibliography and replacing extra author information from '_chemical_name_systematic' with '?' for CIFs 1518470, 1518471, 1518472, 1518473, 1518474, 1518475. |
1518475.cif |
| 129054 | 2014-12-24 | cif/ Adding structures of 1518475 via cif-deposit CGI script. |
1518475.cif |
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