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Information card for entry 7006521
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| Coordinates | 7006521.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,3,6,7-Tetrathiapentalene-2,5-bisthione - diiodine |
|---|---|
| Chemical name | 1,3,6,7-Tetrathiapentalene-2,5-bisthione - diiodine |
| Formula | C4 I2 S6 |
| Calculated formula | C4 I2 S6 |
| SMILES | S1C2SSC(C=2SC1=S)=[S][I]I |
| Title of publication | Isomers among the carbon sulfides C4S6‒synthesis and crystal structures of alpha,alpha-C4S6, alpha,beta-C4S6, and of a second polymorph of the diiodine adduct alpha,beta-C4S6.I2. |
| Authors of publication | Beck, Johannes; Daniels, Jörg; Roloff, Albrecht; Wagner, Norbert |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2006 |
| Journal issue | 9 |
| Pages of publication | 1174 - 1180 |
| a | 15.443 ± 0.004 Å |
| b | 9.9217 ± 0.0014 Å |
| c | 16.375 ± 0.005 Å |
| α | 90° |
| β | 116.78 ± 0.02° |
| γ | 90° |
| Cell volume | 2239.9 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0554 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1141 |
| Weighted residual factors for all reflections included in the refinement | 0.1197 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179769 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/65. |
7006521.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7006521.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7006521.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7006521.cif |
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Users of the data should acknowledge the original authors of the
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