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Information card for entry 7208827
Preview
| Coordinates | 7208827.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | bis(N,N-Dimethylurea) oxalic acid |
|---|---|
| Chemical name | bis(N,N-Dimethylurea) ethanedioic acid |
| Formula | C8 H18 N4 O6 |
| Calculated formula | C8 H18 N4 O6 |
| SMILES | C(N(C)C)(N)=O.OC(=O)C(=O)O.O=C(N(C)C)N |
| Title of publication | Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes. |
| Authors of publication | Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 38 |
| Pages of publication | 13273 - 13283 |
| a | 7.77 ± 0.005 Å |
| b | 6.44 ± 0.005 Å |
| c | 13.6 ± 0.005 Å |
| α | 90° |
| β | 111.14 ± 0.01° |
| γ | 90° |
| Cell volume | 634.7 ± 0.7 Å3 |
| Cell temperature | 175 K |
| Ambient diffraction temperature | 175 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 | 0.1244 |
| Residual factor for significantly intense reflections | 0.0684 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.681 |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180419 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/88. |
7208827.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208827.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
7208827.cif |
| 71495 | 2013-01-20 | cif/ Adding structures of 7208825, 7208826, 7208827, 7208828, 7208829, 7208830, 7208831, 7208832, 7208833, 7208834 via cif-deposit CGI script. |
7208827.cif |
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Users of the data should acknowledge the original authors of the
structural data.