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Information card for entry 2239619
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| Coordinates | 2239619.cif |
|---|---|
| Structure factors | 2239619.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>,7<i>E</i>)-2,7-Bis[(thiophen-2-yl)methylidene]cycloheptanone |
|---|---|
| Formula | C17 H16 O S2 |
| Calculated formula | C17 H16 O S2 |
| SMILES | O=C1C(=C/c2cccs2)/CCCC/C1=C\c1cccs1 |
| Title of publication | (2<i>E</i>,7<i>E</i>)-2,7-Bis[(thiophen-2-yl)methylidene]cycloheptanone |
| Authors of publication | Nithya, C.; Sithambaresan, M.; Prathapan, S.; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o722 |
| a | 16.383 ± 0.002 Å |
| b | 11.6119 ± 0.0014 Å |
| c | 7.8213 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1487.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1423 |
| Weighted residual factors for all reflections included in the refinement | 0.1616 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239619.cif 2239619.hkl |
| 181315 | 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 2/23/96. |
2239619.cif 2239619.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. |
2239619.cif 2239619.hkl |
| 115036 | 2014-06-02 | cif/ hkl/ Adding structures of 2239619 via cif-deposit CGI script. |
2239619.cif 2239619.hkl |
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Users of the data should acknowledge the original authors of the
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