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Information card for entry 2008108
Preview
| Coordinates | 2008108.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C12 H4 O2 S5 |
|---|---|
| Calculated formula | C12 H4 O2 S5 |
| SMILES | S1C2(SC3SC(=S)SC1=3)C(=O)c1c(C2=O)cccc1 |
| Title of publication | 1,3,4,6-Tetrathiapentalene-5-spiro-2'-indan-2,1',3'-trione and its 2-thione analogue |
| Authors of publication | Ueda, Kazumasa; Iwamatsu, Masaki; Sugimoto, Toyonari |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 1 |
| Pages of publication | IUC9800077 |
| a | 8.649 ± 0.002 Å |
| b | 9.679 ± 0.002 Å |
| c | 15.721 ± 0.002 Å |
| α | 90° |
| β | 94.82 ± 0.01° |
| γ | 90° |
| Cell volume | 1311.4 ± 0.4 Å3 |
| Cell temperature | 293.2 K |
| Ambient diffraction temperature | 293.2 K |
| Number of distinct elements | 4 |
| 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for all reflections included in the refinement | 0.061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.272 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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