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Information card for entry 2108117
Preview
| Coordinates | 2108117.cif |
|---|---|
| Structure factors | 2108117.hkl |
| Original IUCr paper | HTML |
| Formula | C3 H14 N2 O4 S2 |
|---|---|
| Calculated formula | C3 H14 N2 O4 S2 |
| SMILES | [NH3+]C[C@@H]([NH3+])C.O.S(=O)([O-])(=S)[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 | 8.4086 ± 0.0005 Å |
| b | 9.787 ± 0.0005 Å |
| c | 11.0477 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 909.17 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
2108117.cif 2108117.hkl |
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Users of the data should acknowledge the original authors of the
structural data.