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Information card for entry 2006049
Preview
| Coordinates | 2006049.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Bis(propan-1,3-diammonium) diphosphate tetrahydrate |
|---|---|
| Formula | C6 H32 N4 O11 P2 |
| Calculated formula | C6 H32 N4 O11 P2 |
| SMILES | P(=O)(OP(=O)([O-])[O-])([O-])[O-].C(CC[NH3+])[NH3+].O.O.O.C(CC[NH3+])[NH3+].O |
| Title of publication | Bis(propane-1,3-diammonium) Diphosphate Tetrahydrate |
| Authors of publication | Charfi, M.; Jouini, A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 4 |
| Pages of publication | 463 - 465 |
| a | 8.61 ± 0.003 Å |
| b | 16.01 ± 0.005 Å |
| c | 12.878 ± 0.003 Å |
| α | 90° |
| β | 104.45 ± 0.01° |
| γ | 90° |
| Cell volume | 1719 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for all reflections | 0.1113 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Goodness-of-fit parameter for all reflections | 1.189 |
| Goodness-of-fit parameter for significantly intense reflections | 1.189 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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