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Information card for entry 7006522
Preview
| Coordinates | 7006522.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 1,3,6,7-Tetrathiapentalene-2,5-bisthione |
|---|---|
| Chemical name | 1,3,6,7-Tetrathiapentalene-2,5-bisthione |
| Formula | C4 S6 |
| Calculated formula | C4 S6 |
| SMILES | S1C2SSC(=S)C=2SC1=S |
| 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 | 7.6437 ± 0.0012 Å |
| b | 10.4593 ± 0.0012 Å |
| c | 9.901 ± 0.0012 Å |
| α | 90° |
| β | 105.92 ± 0.03° |
| γ | 90° |
| Cell volume | 761.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.0675 |
| Residual factor for significantly intense reflections | 0.0604 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.309 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7006522.cif |
| 179769 | 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. |
7006522.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7006522.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7006522.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7006522.cif |
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Users of the data should acknowledge the original authors of the
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