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Information card for entry 2108119
Preview
| Coordinates | 2108119.cif |
|---|---|
| Structure factors | 2108119.hkl |
| Original IUCr paper | HTML |
| Formula | C3 H14 N2 O4 S2 |
|---|---|
| Calculated formula | C3 H14 N2 O4 S2 |
| SMILES | S(=O)([O-])(=S)[O-].[NH3+]CCC[NH3+].O |
| Title of publication | Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates |
| Authors of publication | Brozdowska, Agnieszka; Chojnacki, Jarosław |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 507 - 518 |
| a | 15.4097 ± 0.0008 Å |
| b | 8.0868 ± 0.0004 Å |
| c | 15.4133 ± 0.0013 Å |
| α | 90° |
| β | 108.249 ± 0.006° |
| γ | 90° |
| Cell volume | 1824.1 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0515 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199062 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2108117, 2108118, 2108119, 2108120, 2108121, 2108122 via cif-deposit CGI script. |
2108119.cif 2108119.hkl |
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Users of the data should acknowledge the original authors of the
structural data.