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Information card for entry 2238157
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| Coordinates | 2238157.cif |
|---|---|
| Structure factors | 2238157.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,3-Bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one |
|---|---|
| Formula | C11 H11 N O3 S2 |
| Calculated formula | C11 H11 N O3 S2 |
| SMILES | S(C)C(=C\C(=O)c1ccc(N(=O)=O)cc1)\SC |
| Title of publication | 3,3-Bis(methylsulfanyl)-1-(4-nitrophenyl)prop-2-en-1-one |
| Authors of publication | Yu, Guan-Neng; Xia, Jian-Hui; Xu, Zhao-Hui; Wang, Li-Ben; Yu, Chu-Yi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1036 |
| a | 7.917 ± 0.002 Å |
| b | 8.739 ± 0.002 Å |
| c | 9.574 ± 0.003 Å |
| α | 70.415 ± 0.013° |
| β | 81.985 ± 0.014° |
| γ | 73.283 ± 0.013° |
| Cell volume | 597 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0639 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181303 (current) | 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 2/23/81. |
2238157.cif 2238157.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. |
2238157.cif 2238157.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238157.cif 2238157.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238157.cif 2238157.hkl |
| 87404 | 2013-08-27 | cif/ Adding structures of 2238157 via cif-deposit CGI script. |
2238157.cif |
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Users of the data should acknowledge the original authors of the
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