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Information card for entry 2239417
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| Coordinates | 2239417.cif |
|---|---|
| Structure factors | 2239417.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,5-Bis{[(–)-(<i>S</i>)-1-(4-bromophenyl)ethyl]iminomethyl}thiophene |
|---|---|
| Formula | C22 H20 Br2 N2 S |
| Calculated formula | C22 H20 Br2 N2 S |
| SMILES | C[C@@H](c1ccc(cc1)Br)/N=C/c1ccc(s1)/C=N/[C@H](c1ccc(cc1)Br)C |
| Title of publication | 2,5-Bis{[({-})-(<i>S</i>)-1-(4-bromophenyl)ethyl]iminomethyl}thiophene |
| Authors of publication | Mendoza, Angel; Bernès, Sylvain; Hernández-Téllez, Guadalupe; Portillo-Moreno, Oscar; Gutiérrez, René |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o345 |
| a | 24.5329 ± 0.0015 Å |
| b | 5.9762 ± 0.0005 Å |
| c | 7.5944 ± 0.0005 Å |
| α | 90° |
| β | 98.536 ± 0.006° |
| γ | 90° |
| Cell volume | 1101.11 ± 0.14 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0556 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for all reflections included in the refinement | 0.072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239417.cif 2239417.hkl |
| 181894 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239417.cif 2239417.hkl |
| 181313 | 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 2/23/94. |
2239417.cif 2239417.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. |
2239417.cif 2239417.hkl |
| 110700 | 2014-04-19 | cif/ hkl/ Adding structures of 2239417 via cif-deposit CGI script. |
2239417.cif 2239417.hkl |
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Users of the data should acknowledge the original authors of the
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