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Information card for entry 2238147
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| Coordinates | 2238147.cif |
|---|---|
| Structure factors | 2238147.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[(5-Methylthiophen-2-yl)methylidene]malononitrile |
|---|---|
| Formula | C9 H6 N2 S |
| Calculated formula | C9 H6 N2 S |
| SMILES | N#CC(=Cc1ccc(s1)C)C#N |
| Title of publication | 2-[(5-Methylthiophen-2-yl)methylidene]malononitrile |
| Authors of publication | Liu, Xuewei; Chen, Zhengbang; Cao, Weiwei; Gan, Haifeng; Guo, Kai |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1003 |
| a | 9.112 ± 0.0018 Å |
| b | 9.938 ± 0.0002 Å |
| c | 10.135 ± 0.0002 Å |
| α | 81.1 ± 0.03° |
| β | 80.71 ± 0.03° |
| γ | 86.7 ± 0.03° |
| Cell volume | 894.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.175 |
| Residual factor for significantly intense reflections | 0.0697 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| 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. |
2238147.cif 2238147.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. |
2238147.cif 2238147.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. |
2238147.cif 2238147.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238147.cif 2238147.hkl |
| 87387 | 2013-08-27 | cif/ Adding structures of 2238147 via cif-deposit CGI script. |
2238147.cif |
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