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Information card for entry 2214536
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| Coordinates | 2214536.cif |
|---|---|
| Structure factors | 2214536.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,4-Diaminopyridinium hydrogen squarate |
|---|---|
| Formula | C9 H9 N3 O4 |
| Calculated formula | C9 H9 N3 O4 |
| SMILES | [nH+]1ccc(N)c(N)c1.C1(=O)C(=O)C(O)=C1[O-] |
| Title of publication | 3,4-Diaminopyridinium hydrogen squarate |
| Authors of publication | Bojidarka Koleva; Tsanko Tsanev; Tsonko Kolev; Heike Mayer-Figge; William S. Sheldrick |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 8 |
| Pages of publication | o3356 - o3356 |
| a | 10.069 ± 0.002 Å |
| b | 7.1925 ± 0.0014 Å |
| c | 13.48 ± 0.003 Å |
| α | 90° |
| β | 96.56 ± 0.03° |
| γ | 90° |
| Cell volume | 969.8 ± 0.4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0968 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for significantly intense reflections | 0.1746 |
| Weighted residual factors for all reflections included in the refinement | 0.189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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