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Information card for entry 7215668
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| Coordinates | 7215668.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,5-dinitrobenzoic acid isonicotinamide 3-aminobenzoic acid |
|---|---|
| Formula | C20 H17 N5 O9 |
| Calculated formula | C20 H17 N5 O9 |
| SMILES | OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.O=C(N)c1ccncc1.OC(=O)c1cc(N)ccc1 |
| Title of publication | Proton location in acid⋯pyridine hydrogen bonds of multi-component crystals |
| Authors of publication | Seaton, Colin C. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 5878 |
| a | 7.0678 ± 0.0004 Å |
| b | 8.8189 ± 0.0005 Å |
| c | 16.2172 ± 0.0009 Å |
| α | 93.761 ± 0.005° |
| β | 90.458 ± 0.005° |
| γ | 95.498 ± 0.005° |
| Cell volume | 1003.9 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0843 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0585 |
| Weighted residual factors for all reflections included in the refinement | 0.0634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.781 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7215668.cif |
| 180487 | 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 7/21/56. |
7215668.cif |
| 119398 | 2014-07-07 | cif/ Updating files of 7215667, 7215668, 7215669 Original log message: Adding full bibliography for 7215667--7215669.cif. |
7215668.cif |
| 112658 | 2014-05-03 | cif/ Adding structures of 7215667, 7215668, 7215669 via cif-deposit CGI script. |
7215668.cif |
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Users of the data should acknowledge the original authors of the
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