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Information card for entry 7208248
Preview
| Coordinates | 7208248.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H23 N3 O3 |
|---|---|
| Calculated formula | C14 H23 N3 O3 |
| SMILES | O.O=C(Nc1ccc(O)cc1)C.N12CCN(CC2)CC1 |
| Title of publication | Revisiting paracetamol in a quest for new co-crystals |
| Authors of publication | André, Vânia; M. da Piedade, M. Fátima; Duarte, M. Teresa |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 15 |
| Pages of publication | 5005 |
| a | 10.5079 ± 0.0009 Å |
| b | 12.9602 ± 0.0011 Å |
| c | 13.1352 ± 0.0011 Å |
| α | 93.012 ± 0.006° |
| β | 111.868 ± 0.005° |
| γ | 112.108 ± 0.005° |
| Cell volume | 1498.9 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0942 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1378 |
| Weighted residual factors for all reflections included in the refinement | 0.1684 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180413 (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 7/20/82. |
7208248.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 {}' |
7208248.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208248.cif |
| 64235 | 2012-08-11 | cif/ Adding structures of 7208248, 7208249, 7208250 via cif-deposit CGI script. |
7208248.cif |
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Users of the data should acknowledge the original authors of the
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