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Information card for entry 2238535
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| Coordinates | 2238535.cif |
|---|---|
| Structure factors | 2238535.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,5-Bis{[(-)-(<i>S</i>)-1-(4-methylphenyl)ethyl]iminomethyl}thiophene |
|---|---|
| Formula | C24 H26 N2 S |
| Calculated formula | C24 H26 N2 S |
| SMILES | C[C@@H](c1ccc(cc1)C)/N=C/c1ccc(s1)/C=N/[C@H](c1ccc(cc1)C)C |
| Title of publication | 2,5-Bis{[(–)-(<i>S</i>)-1-(4-methylphenyl)ethyl]iminomethyl}thiophene |
| Authors of publication | Bernès, Sylvain; Hernández-Téllez, Guadalupe; Sharma, Manju; Portillo-Moreno, Oscar; Gutiérrez, René |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1428 |
| a | 6.278 ± 0.003 Å |
| b | 7.9 ± 0.003 Å |
| c | 21.5 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1066.3 ± 0.7 Å3 |
| Cell temperature | 298 ± 1 K |
| Ambient diffraction temperature | 298 ± 1 K |
| Cell measurement pressure | 101 ± 2 kPa |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 2 21 21 |
| Hall space group symbol | P 2bc 2 |
| Residual factor for all reflections | 0.0781 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1275 |
| Weighted residual factors for all reflections included in the refinement | 0.1554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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. |
2238535.cif 2238535.hkl |
| 181307 | 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 2/23/85. |
2238535.cif 2238535.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. |
2238535.cif 2238535.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238535.cif 2238535.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238535.cif 2238535.hkl |
| 88674 | 2013-10-02 | cif/ Adding structures of 2238535 via cif-deposit CGI script. |
2238535.cif |
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Users of the data should acknowledge the original authors of the
structural data.