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Information card for entry 2238996
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| Coordinates | 2238996.cif |
|---|---|
| Structure factors | 2238996.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2,6-Bis(4-methoxyphenyl)-1,4-dithiine |
|---|---|
| Formula | C18 H16 O2 S2 |
| Calculated formula | C18 H16 O2 S2 |
| SMILES | COc1ccc(cc1)C1=CSC=C(S1)c1ccc(cc1)OC |
| Title of publication | 2,6-Bis(4-methoxyphenyl)-1,4-dithiine |
| Authors of publication | Zhao, Sha-Sha; Su, Qiong; Peng, Zhi-Hong; An, De-Lie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o137 |
| a | 10.133 ± 0.0011 Å |
| b | 27.318 ± 0.003 Å |
| c | 5.5402 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1533.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238996.cif 2238996.hkl |
| 181308 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/89. |
2238996.cif 2238996.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238996.cif 2238996.hkl |
| 104828 | 2014-03-11 | cif/ hkl/ Adding structures of 2238996 via cif-deposit CGI script. |
2238996.cif 2238996.hkl |
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Users of the data should acknowledge the original authors of the
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