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Information card for entry 2242730
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| Coordinates | 2242730.cif |
|---|---|
| Structure factors | 2242730.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-4-nitrobenzoate (2-hydroxyethyl)dimethylazanium |
|---|---|
| Formula | C11 H17 N3 O5 |
| Calculated formula | C11 H17 N3 O5 |
| SMILES | [O-]C(=O)c1c(N)cc(N(=O)=O)cc1.OCC[NH+](C)C |
| Title of publication | Crystal structures of the 1:1 salts of 2-amino-4-nitrobenzoate with each of (2-hydroxyethyl)dimethylazanium, <i>tert</i>-butyl(2-hydroxyethyl)azanium and 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium |
| Authors of publication | Wardell, James L.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1735 - 1740 |
| a | 6.6816 ± 0.0002 Å |
| b | 22.8286 ± 0.0008 Å |
| c | 8.657 ± 0.0003 Å |
| α | 90° |
| β | 104.551 ± 0.002° |
| γ | 90° |
| Cell volume | 1278.11 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0678 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211893 (current) | 2018-11-10 | cif/ hkl/ Adding structures of 2242730, 2242731, 2242732 via cif-deposit CGI script. |
2242730.cif 2242730.hkl |
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Users of the data should acknowledge the original authors of the
structural data.