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Information card for entry 1516519
Preview
| Coordinates | 1516519.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H16 N2 O5 |
|---|---|
| Calculated formula | C16 H16 N2 O5 |
| SMILES | NC(=O)c1ccccc1O.CC(=O)Nc1ccc(cc1)C(=O)O |
| Title of publication | Salicylamide cocrystals: screening, crystal structure, sublimation thermodynamics, dissolution, and solid-state DFT calculations. |
| Authors of publication | Manin, Alex N.; Voronin, Alexander P.; Manin, Nikolay G.; Vener, Mikhail V.; Shishkina, Anastasia V.; Lermontov, Anatoly S.; Perlovich, German L. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 24 |
| Pages of publication | 6803 - 6814 |
| a | 10.838 ± 0.005 Å |
| b | 11.225 ± 0.005 Å |
| c | 13.268 ± 0.006 Å |
| α | 90° |
| β | 107.879 ± 0.007° |
| γ | 90° |
| Cell volume | 1536.2 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0746 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1516519.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 {}' |
1516519.cif |
| 119221 | 2014-07-05 | cif/ Updating files of 1516519 Original log message: Adding full bibliography for 1516519.cif. |
1516519.cif |
| 115996 | 2014-06-06 | cif/ Adding structures of 1516519 via cif-deposit CGI script. |
1516519.cif |
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