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Information card for entry 2204394
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| Coordinates | 2204394.cif |
|---|---|
| Structure factors | 2204394.hkl |
| Original IUCr paper | HTML |
| Chemical name | hexane-1,6-diammonium dipicrate dihydrate |
|---|---|
| Formula | C18 H26 N8 O16 |
| Calculated formula | C18 H26 N8 O16 |
| SMILES | C(C[NH3+])CCCC[NH3+].c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.O.c1(cc(cc(c1[O-])N(=O)=O)N(=O)=O)N(=O)=O.O |
| Title of publication | Hexane-1,6-diammonium dipicrate dihydrate |
| Authors of publication | Zhi-Dong Lin; Jin-Yu Lu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 10 |
| Pages of publication | o1886 - o1888 |
| a | 7.165 ± 0.001 Å |
| b | 8.215 ± 0.002 Å |
| c | 11.316 ± 0.002 Å |
| α | 101.36 ± 0.03° |
| β | 101.31 ± 0.03° |
| γ | 92.57 ± 0.03° |
| Cell volume | 637.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0524 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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