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Information card for entry 2018620
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| Coordinates | 2018620.cif |
|---|---|
| Structure factors | 2018620.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac</i>-1-[(2-methoxyethyl)sulfanyl]-2-[(2-methoxyethyl)sulfinyl]benzene |
|---|---|
| Formula | C12 H18 O3 S2 |
| Calculated formula | C12 H18 O3 S2 |
| SMILES | c1(c(cccc1)SCCOC)S(CCOC)=O |
| Title of publication | <i>rac</i>-1-[(2-Methoxyethyl)sulfanyl]-2-[(2-methoxyethyl)sulfinyl]benzene and its PdCl~2~ complex |
| Authors of publication | Traeger, J.; Kelling, A.; Schilde, U.; Holdt, H.-J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m238 - m241 |
| a | 15.6089 ± 0.0009 Å |
| b | 6.7055 ± 0.0002 Å |
| c | 14.2492 ± 0.0008 Å |
| α | 90° |
| β | 111.044 ± 0.004° |
| γ | 90° |
| Cell volume | 1391.93 ± 0.13 Å3 |
| Cell temperature | 210 ± 2 K |
| Ambient diffraction temperature | 210 ± 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 | 0.0297 |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.0662 |
| Weighted residual factors for all reflections included in the refinement | 0.0681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180855 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86. |
2018620.cif 2018620.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018620.cif 2018620.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018620.cif 2018620.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018620.cif 2018620.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018620.cif 2018620.hkl |
| 69735 | 2012-12-21 | cif/ Adding structures of 2018620, 2018621 via cif-deposit CGI script. |
2018620.cif |
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Users of the data should acknowledge the original authors of the
structural data.