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Information card for entry 4506222
Preview
| Coordinates | 4506222.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4ASA_NH4_I |
|---|---|
| Formula | C7 H10 N2 O3 |
| Calculated formula | C7 H10 N2 O3 |
| SMILES | Oc1c(ccc(N)c1)C(=O)[O-].[NH4+] |
| Title of publication | Polymorphic Ammonium Salts of the Antibiotic 4-Aminosalicylic Acid |
| Authors of publication | André, Vânia; Duarte, M. Teresa; Braga, Dario; Grepioni, Fabrizia |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 3082 |
| a | 4.7938 ± 0.0005 Å |
| b | 6.2178 ± 0.0005 Å |
| c | 26.844 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 800.14 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1569 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.0441 |
| Weighted residual factors for all reflections included in the refinement | 0.0556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.906 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288537 (current) | 2023-12-24 | Changed data name '_computing_cell_refinemen' to '_computing_cell_refinement' in entry 4506222 |
4506222.cif |
| 179598 | 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 4/50/62. |
4506222.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 {}' |
4506222.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506222.cif |
| 62186 | 2012-07-07 | cif/ Adding structures of 4506222 via cif-deposit CGI script. |
4506222.cif |
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Users of the data should acknowledge the original authors of the
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