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Information card for entry 7208514
Preview
| Coordinates | 7208514.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | P54 2-aminopyrazine, 3,5-(NO2)2-PhCOOH |
|---|---|
| Formula | C11 H9 N5 O6 |
| Calculated formula | C11 H9 N5 O6 |
| SMILES | [nH+]1c(N)cncc1.c1(C(=O)[O-])cc(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | Exploring the structural landscape of 2-aminopyrazines via co-crystallizations |
| Authors of publication | Aakeröy, Christer B.; Chopade, Prashant D.; Ganser, Claudia; Rajbanshi, Arbin; Desper, John |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 18 |
| Pages of publication | 5845 |
| a | 7.6755 ± 0.0011 Å |
| b | 8.8822 ± 0.0011 Å |
| c | 9.6107 ± 0.0015 Å |
| α | 84.645 ± 0.01° |
| β | 82.063 ± 0.011° |
| γ | 74.877 ± 0.01° |
| Cell volume | 625.34 ± 0.16 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.2102 |
| Residual factor for significantly intense reflections | 0.0989 |
| Weighted residual factors for significantly intense reflections | 0.2664 |
| Weighted residual factors for all reflections included in the refinement | 0.3508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208514.cif |
| 180416 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/85. |
7208514.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208514.cif |
| 66479 | 2012-09-11 | cif/ Adding structures of 7208513, 7208514, 7208515, 7208516, 7208517, 7208518, 7208519, 7208520, 7208521, 7208522, 7208523, 7208524 via cif-deposit CGI script. |
7208514.cif |
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Users of the data should acknowledge the original authors of the
structural data.