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Information card for entry 4505660
Preview
| Coordinates | 4505660.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-amino-5-nitropyrimidine : 2-amino-3-nitropyridine |
|---|---|
| Formula | C9 H9 N7 O4 |
| Calculated formula | C9 H9 N7 O4 |
| SMILES | n1c(N)c(N(=O)=O)ccc1.n1c(N)ncc(N(=O)=O)c1 |
| Title of publication | Do Polymorphic Compounds Make Good Cocrystallizing Agents? A Structural Case Study that Demonstrates the Importance of Synthon Flexibility |
| Authors of publication | Aakeröy, Christer B.; Beatty, Alicia M.; Helfrich, Brian A.; Nieuwenhuyzen, Mark |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2003 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 159 |
| a | 11.786 ± 0.003 Å |
| b | 5.1614 ± 0.0013 Å |
| c | 19.975 ± 0.005 Å |
| α | 90° |
| β | 95.275 ± 0.005° |
| γ | 90° |
| Cell volume | 1210 ± 0.5 Å3 |
| Cell temperature | 301 ± 2 K |
| Ambient diffraction temperature | 301 ± 2 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 all reflections | 0.1112 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1433 |
| Weighted residual factors for all reflections included in the refinement | 0.189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179591 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/56. |
4505660.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 {}' |
4505660.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505660.cif |
| 53680 | 2012-04-20 | cif/ Adding structures of 4505655, 4505656, 4505657, 4505658, 4505659, 4505660, 4505661, 4505662, 4505663 via cif-deposit CGI script. |
4505660.cif |
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Users of the data should acknowledge the original authors of the
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