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Information card for entry 4025174
Preview
| Coordinates | 4025174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H8 N2 S2 |
|---|---|
| Calculated formula | C10 H8 N2 S2 |
| SMILES | c12cc3c(cc2nc(s1)C)sc(C)n3 |
| Title of publication | Facile Synthesis of 2,6-Disubstituted Benzobisthiazoles: Functional Monomers for the Design of Organic Semiconductors |
| Authors of publication | Jared F. Mike; Jeremy J. Inteman; Arkady Ellern; Malika Jeffries-EL |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 495 - 497 |
| a | 8.0071 ± 0.0013 Å |
| b | 6.5112 ± 0.001 Å |
| c | 10.013 ± 0.0016 Å |
| α | 90° |
| β | 112.755 ± 0.002° |
| γ | 90° |
| Cell volume | 481.4 ± 0.13 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0474 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025174.cif |
| 178430 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/51. |
4025174.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025174.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025174.cif |
| 10946 | 2011-02-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4025174 via cif-deposit CGI script. |
4025174.cif |
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Users of the data should acknowledge the original authors of the
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