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Information card for entry 2239592
Preview
| Coordinates | 2239592.cif |
|---|---|
| Structure factors | 2239592.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,3,5,6-Tetrafluoro-1,4-bis({[(5-methylthiophen-2-yl)methylidene]amino}methyl)benzene |
|---|---|
| Formula | C20 H16 F4 N2 S2 |
| Calculated formula | C20 H16 F4 N2 S2 |
| SMILES | Fc1c(C/N=C/c2ccc(s2)C)c(F)c(c(c1F)C/N=C/c1ccc(s1)C)F |
| Title of publication | 2,3,5,6-Tetrafluoro-1,4-bis({[(5-methylthiophen-2-yl)methylidene]amino}methyl)benzene |
| Authors of publication | Luo, Hai-Kun; Qin, Rui-Rui; He, Ming-Yang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o698 |
| a | 9.472 ± 0.002 Å |
| b | 8.8083 ± 0.0019 Å |
| c | 12.335 ± 0.003 Å |
| α | 90° |
| β | 111.459 ± 0.004° |
| γ | 90° |
| Cell volume | 957.8 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0545 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1221 |
| Weighted residual factors for all reflections included in the refinement | 0.129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
2239592.cif 2239592.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239592.cif 2239592.hkl |
| 181314 | 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 2/23/95. |
2239592.cif 2239592.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. |
2239592.cif 2239592.hkl |
| 114412 | 2014-05-24 | cif/ hkl/ Adding structures of 2239592 via cif-deposit CGI script. |
2239592.cif 2239592.hkl |
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