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Information card for entry 7112883
Preview
| Coordinates | 7112883.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H8 Br K N2 O5 |
|---|---|
| Calculated formula | C4 H8 Br K N2 O5 |
| SMILES | C1(=O)NC(CC(=O)N1)=O.[K+].O.[Br-].O |
| Title of publication | From unexpected reactions to a new family of ionic co-crystals: the case of barbituric acid with alkali bromides and caesium iodide. |
| Authors of publication | Braga, Dario; Grepioni, Fabrizia; Maini, Lucia; Prosperi, Susanna; Gobetto, Roberto; Chierotti, Michele R. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 41 |
| Pages of publication | 7715 - 7717 |
| a | 7.1114 ± 0.0003 Å |
| b | 8.1724 ± 0.0003 Å |
| c | 16.9065 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 982.56 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.049 |
| Weighted residual factors for all reflections included in the refinement | 0.0505 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.91 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180242 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28. |
7112883.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
7112883.cif |
| 112140 | 2014-04-30 | cif/ Adding structures of 7112881, 7112882, 7112883, 7112884, 7112885, 7112886 via cif-deposit CGI script. |
7112883.cif |
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Users of the data should acknowledge the original authors of the
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