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Information card for entry 7006523
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| Coordinates | 7006523.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,3-dithiolo-(4,5-d)-1,3-dithol-2,5-dithione |
|---|---|
| Chemical name | 1,3-dithiolo-(4,5-d)-1,3-dithol-2,5-dithione |
| Formula | C4 S6 |
| Calculated formula | C2 S3 |
| SMILES | S=C1SC2=C(S1)SC(=S)S2 |
| 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 | 5.805 ± 0.0002 Å |
| b | 6.6377 ± 0.0003 Å |
| c | 10.431 ± 0.0005 Å |
| α | 90° |
| β | 102.546 ± 0.002° |
| γ | 90° |
| Cell volume | 392.33 ± 0.03 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0282 |
| Residual factor for significantly intense reflections | 0.0245 |
| Weighted residual factors for significantly intense reflections | 0.0612 |
| Weighted residual factors for all reflections included in the refinement | 0.0633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7006523.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7006523.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7006523.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7006523.cif |
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Users of the data should acknowledge the original authors of the
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