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Information card for entry 7216504
Preview
| Coordinates | 7216504.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | none |
|---|---|
| Chemical name | 4-bromobenzoic acid + 2-amino-6-methylpyridine + 2(water) |
| Formula | C13 H17 Br N2 O4 |
| Calculated formula | C13 H15 Br N2 O4 |
| SMILES | Brc1ccc(C(=O)[O-])cc1.Nc1cccc([nH+]1)C.O.O |
| Title of publication | Structures of benzoic acids with substituted pyridines and quinolines: salt versus co-crystal formation |
| Authors of publication | Ramon, Gaëlle; Davies, Kate; Nassimbeni, Luigi R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 5802 |
| a | 17.1239 ± 0.0016 Å |
| b | 4.1317 ± 0.0004 Å |
| c | 22.882 ± 0.002 Å |
| α | 90° |
| β | 111.762 ± 0.002° |
| γ | 90° |
| Cell volume | 1503.5 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180496 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65. |
7216504.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 {}' |
7216504.cif |
| 119393 | 2014-07-07 | cif/ Updating files of 7216492, 7216493, 7216494, 7216495, 7216496, 7216497, 7216498, 7216499, 7216500, 7216501, 7216502, 7216503, 7216504, 7216505 Original log message: Adding full bibliography for 7216492--7216505.cif. |
7216504.cif |
| 116416 | 2014-06-11 | cif/ Adding structures of 7216492, 7216493, 7216494, 7216495, 7216496, 7216497, 7216498, 7216499, 7216500, 7216501, 7216502, 7216503, 7216504, 7216505 via cif-deposit CGI script. |
7216504.cif |
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Users of the data should acknowledge the original authors of the
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