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Information card for entry 2202555
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| Coordinates | 2202555.cif |
|---|---|
| Structure factors | 2202555.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethane-1,2-diammonium bis(4-nitrobenzoate) bishydrate |
|---|---|
| Formula | C16 H22 N4 O10 |
| Calculated formula | C16 H22 N4 O10 |
| SMILES | [NH3+]CC[NH3+].c1(C(=O)[O-])ccc(N(=O)=O)cc1.c1(C(=O)[O-])ccc(N(=O)=O)cc1.O.O |
| Title of publication | Ethane-1,2-diammonium bis(4-nitrobenzoate) dihydrate |
| Authors of publication | Daniel E. Lynch; Peter C. Healy |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 7 |
| Pages of publication | o1058 - o1059 |
| a | 12.213 ± 0.002 Å |
| b | 22.317 ± 0.002 Å |
| c | 7.091 ± 0.005 Å |
| α | 89.47 ± 0.02° |
| β | 89.17 ± 0.02° |
| γ | 84.72 ± 0.08° |
| Cell volume | 1924.2 ± 1.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1228 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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