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Information card for entry 4509153
Preview
| Coordinates | 4509153.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H14 N2 O4 |
|---|---|
| Calculated formula | C10 H14 N2 O4 |
| SMILES | n1c(c(C)nc(c1C)C)C.C(=O)(O)C(=O)O |
| Title of publication | Synthesis and Structural Characterization of Cocrystals and Pharmaceutical Cocrystals: Mechanochemistry vs Slow Evaporation from Solution |
| Authors of publication | Weyna, David R.; Shattock, Tanise; Vishweshwar, Peddy; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 2 |
| Pages of publication | 1106 |
| a | 3.8081 ± 0.0009 Å |
| b | 8.3558 ± 0.0019 Å |
| c | 8.606 ± 0.002 Å |
| α | 81.95 ± 0.004° |
| β | 80.337 ± 0.004° |
| γ | 85.847 ± 0.004° |
| Cell volume | 266.96 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0676 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for significantly intense reflections | 0.1792 |
| Weighted residual factors for all reflections included in the refinement | 0.1824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179627 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/91. |
4509153.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 {}' |
4509153.cif |
| 97138 | 2014-01-29 | cif/ Adding structures of 4509153 via cif-deposit CGI script. |
4509153.cif |
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Users of the data should acknowledge the original authors of the
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