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Information card for entry 7210162
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| Coordinates | 7210162.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,3-Diaminopyrimidinium 4-nitrophenolate 4-nitrophenol |
|---|---|
| Chemical name | 2,3-Diaminopyrimidinium 4-nitrophenolate 4-nitrophenol |
| Formula | C16 H16 N6 O6 |
| Calculated formula | C16 H16 N6 O6 |
| SMILES | O=N(=O)c1ccc(O)cc1.O=N(=O)c1ccc([O-])cc1.[nH+]1c(N)nc(N)cc1 |
| Title of publication | New acentric materials constructed from aminopyridines and 4-nitrophenol |
| Authors of publication | Draguta, Sergiu; Fonari, Marina S.; Masunov, Artëm E.; Zazueta, Joel; Sullivan, Shannon; Antipin, Mikhail Yu.; Timofeeva, Tatiana V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 23 |
| Pages of publication | 4700 |
| a | 5.016 ± 0.0004 Å |
| b | 21.6277 ± 0.0016 Å |
| c | 15.7012 ± 0.0013 Å |
| α | 90° |
| β | 90.769 ± 0.001° |
| γ | 90° |
| Cell volume | 1703.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0362 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180432 (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 7/21/01. |
7210162.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 {}' |
7210162.cif |
| 87046 | 2013-07-13 | cif/ Adding structures of 7210157, 7210158, 7210159, 7210160, 7210161, 7210162 via cif-deposit CGI script. |
7210162.cif |
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