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Information card for entry 2105328
Preview
| Coordinates | 2105328.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1,3-dimethylurea |
|---|---|
| Formula | C3 H8 N2 O |
| Calculated formula | C3 H8 N2 O |
| SMILES | CNC(=O)NC |
| Title of publication | Thermodynamic and structural relationships between the two polymorphs of 1,3-dimethylurea |
| Authors of publication | Näther, Christian; Döring, Cindy; Jess, Inke; Jones, Peter G.; Taouss, Christina |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | 70 - 76 |
| a | 11.3837 ± 0.0002 Å |
| b | 19.6293 ± 0.0004 Å |
| c | 4.56079 ± 0.00013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1019.13 ± 0.04 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105328.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
2105328.cif |
| 75392 | 2013-03-09 | cif/ Adding structures of 2105328, 2105329 via cif-deposit CGI script. |
2105328.cif |
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Users of the data should acknowledge the original authors of the
structural data.