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Information card for entry 2239862
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| Coordinates | 2239862.cif |
|---|---|
| Structure factors | 2239862.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(2-Bromophenyl)-4-(1<i>H</i>-indol-3-yl)-6-(thiophen-2-yl)pyridine-3-carbonitrile |
|---|---|
| Formula | C24 H14 Br N3 S |
| Calculated formula | C24 H14 Br N3 S |
| SMILES | c1(cc(c(c(c2c3ccccc3[nH]c2)n1)C#N)c1ccccc1Br)c1cccs1 |
| Title of publication | Crystal structure of 2-(2-bromophenyl)-4-(1<i>H</i>-indol-3-yl)-6-(thiophen-2-yl)pyridine-3-carbonitrile |
| Authors of publication | Vishnupriya, R.; Suresh, J.; Bharkavi, Shanmugavel; Perumal, Subbu; Lakshman, P. L. Nilantha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o968 - o969 |
| a | 10.47 ± 0.005 Å |
| b | 21.353 ± 0.005 Å |
| c | 9.292 ± 0.005 Å |
| α | 90° |
| β | 107.71 ± 0.005° |
| γ | 90° |
| Cell volume | 1978.9 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0851 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239862.cif 2239862.hkl |
| 181317 | 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 2/23/98. |
2239862.cif 2239862.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. |
2239862.cif 2239862.hkl |
| 121844 | 2014-08-10 | cif/ hkl/ Adding structures of 2239862 via cif-deposit CGI script. |
2239862.cif 2239862.hkl |
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