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Information card for entry 2019348
Preview
| Coordinates | 2019348.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3,3-bis(2-imidazolyl)propionic acid hemihydrate |
|---|---|
| Formula | C9 H11 N4 O2.5 |
| Calculated formula | C9 H11 N4 O2.5 |
| SMILES | O.O=C([O-])CC(c1[nH]cc[nH+]1)c1ncc[nH]1 |
| Title of publication | 3,3-Bis(2-imidazolyl)propionic Acid Hemihydrate |
| Authors of publication | Gimeno, B.; Sancho, A.; Soto, L.; Legros, J. P. |
| Journal of publication | Acta Crystallographica Section C Crystal Structure Communications |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 5 |
| Pages of publication | 1226 |
| a | 9.484 ± 0.002 Å |
| b | 7.812 ± 0.002 Å |
| c | 26.171 ± 0.005 Å |
| α | 90° |
| β | 94.64 ± 0.03° |
| γ | 90° |
| Cell volume | 1932.6 ± 0.7 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.043 |
| Goodness-of-fit parameter for significantly intense reflections | 2.44 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188723 (current) | 2016-11-28 | cif/2 Fixing some Z values and formulae |
2019348.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2019348.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
2019348.cif |
| 99282 | 2014-01-30 | cif/ Adding structures of 2019348 via cif-deposit CGI script. |
2019348.cif |
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