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Information card for entry 1505723
Preview
| Coordinates | 1505723.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C4 H3 Cl O4 |
|---|---|
| Calculated formula | C4 H3 Cl O4 |
| SMILES | OC(=O)/C(=C\C(=O)O)Cl |
| Title of publication | Experimental and theoretical 17O NMR study of the influence of hydrogen-bonding on C=O and O-H oxygens in carboxylic solids. |
| Authors of publication | Wong, Alan; Pike, Kevin J.; Jenkins, Rob; Clarkson, Guy J.; Anupõld, Tiit; Howes, Andrew P.; Crout, David H. G.; Samoson, Ago; Dupree, Ray; Smith, Mark E. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2006 |
| Journal volume | 110 |
| Journal issue | 5 |
| Pages of publication | 1824 - 1835 |
| a | 7.558 ± 0.002 Å |
| b | 4.9822 ± 0.0014 Å |
| c | 16.015 ± 0.004 Å |
| α | 90° |
| β | 92.395 ± 0.006° |
| γ | 90° |
| Cell volume | 602.5 ± 0.3 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0734 |
| Weighted residual factors for all reflections included in the refinement | 0.077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505723.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. |
1505723.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505723.cif |
| 47679 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505723 via cif-deposit CGI script. |
1505723.cif |
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Users of the data should acknowledge the original authors of the
structural data.