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Information card for entry 2240233
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| Coordinates | 2240233.cif |
|---|---|
| Structure factors | 2240233.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4,6-Bis[(<i>E</i>)-4-bromostyryl]-2-(butylsulfanyl)pyrimidine |
|---|---|
| Formula | C24 H22 Br2 N2 S |
| Calculated formula | C24 H22 Br2 N2 S |
| SMILES | Brc1ccc(/C=C/c2cc(/C=C/c3ccc(Br)cc3)nc(SCCCC)n2)cc1 |
| Title of publication | Crystal structure of 4,6-bis[(<i>E</i>)-4-bromostyryl]-2-(butylsulfanyl)pyrimidine |
| Authors of publication | Yu, Wang; Song, Jingbao; Wang, Aijian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1282 |
| a | 9.5636 ± 0.0019 Å |
| b | 10.63 ± 0.002 Å |
| c | 23.708 ± 0.006 Å |
| α | 90° |
| β | 112.82 ± 0.03° |
| γ | 90° |
| Cell volume | 2221.5 ± 1 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0638 |
| Weighted residual factors for all reflections included in the refinement | 0.066 |
| 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 |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240233.cif 2240233.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240233.cif 2240233.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240233.cif 2240233.hkl |
| 127777 | 2014-11-22 | cif/ hkl/ Adding structures of 2240233 via cif-deposit CGI script. |
2240233.cif 2240233.hkl |
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Users of the data should acknowledge the original authors of the
structural data.