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Information card for entry 1514128
Preview
| Coordinates | 1514128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | phenobarbital nitromethane monosolvate |
|---|---|
| Formula | C13 H15 N3 O5 |
| Calculated formula | C13 H15 N3 O5 |
| Title of publication | New solvates of an old drug compound (phenobarbital): structure and stability. |
| Authors of publication | Zencirci, Neslihan; Griesser, Ulrich J.; Gelbrich, Thomas; Kahlenberg, Volker; Jetti, Ram K. R.; Apperley, David C.; Harris, Robin K. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 12 |
| Pages of publication | 3267 - 3280 |
| a | 10.2543 ± 0.0014 Å |
| b | 10.4086 ± 0.0015 Å |
| c | 13.709 ± 0.0019 Å |
| α | 98.774 ± 0.011° |
| β | 96.171 ± 0.011° |
| γ | 98.962 ± 0.003° |
| Cell volume | 1415.5 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0775 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514128.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 {}' |
1514128.cif |
| 108235 | 2014-03-29 | cif/ Adding structures of 1514127, 1514128, 1514129, 1514130, 1514131, 1514132 via cif-deposit CGI script. |
1514128.cif |
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Users of the data should acknowledge the original authors of the
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