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Information card for entry 2200134
Preview
| Coordinates | 2200134.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C10 H20 I3 N2 S2 |
|---|---|
| Calculated formula | C10 H20 I3 N2 S2 |
| SMILES | I[I-]I.S1SC(C2[NH2+]CCN2CC1(C)C)(C)C |
| Title of publication | 6,6,9,9-Tetramethyl-1,2,5,6,9,9a-hexahydroimidazo[2,1-<i>d</i>][1,2,5]dithiazepin-1-ium triiodide |
| Authors of publication | Hambley, Trevor W.; Jackson, Timothy W.; Kojima, Masaharu; Knott, Robert. B.; Lambrecht, Richard M.; Turner, Peter |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 4 |
| Pages of publication | o315 - o317 |
| a | 8.3334 ± 0.0009 Å |
| b | 8.08 ± 0.002 Å |
| c | 27.274 ± 0.006 Å |
| α | 90° |
| β | 93.57 ± 0.01° |
| γ | 90° |
| Cell volume | 1832.9 ± 0.6 Å3 |
| Cell temperature | 294 ± 1 K |
| Ambient diffraction temperature | 294 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0921 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for all reflections | 0.0377 |
| Weighted residual factors for all reflections included in the refinement | 0.0332 |
| Goodness-of-fit parameter for all reflections | 1.6 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.857 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.