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Information card for entry 1505102
Preview
| Coordinates | 1505102.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H8 N2 S2 |
|---|---|
| Calculated formula | C12 H8 N2 S2 |
| SMILES | s1c(c2ncnc(c2)c2sccc2)ccc1 |
| Title of publication | Preparation, photophysics, and electrochemistry of segmented comonomers consisting of thiophene and pyrimidine units: new monomers for hybrid copolymers. |
| Authors of publication | Dufresne, Stéphane; Hanan, Garry S.; Skene, W. G. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2007 |
| Journal volume | 111 |
| Journal issue | 39 |
| Pages of publication | 11407 - 11418 |
| a | 19.194 ± 0.004 Å |
| b | 11.297 ± 0.002 Å |
| c | 10.366 ± 0.002 Å |
| α | 90° |
| β | 95.35 ± 0.03° |
| γ | 90° |
| Cell volume | 2237.9 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0451 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505102.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505102.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505102.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505102.cif |
| 45342 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505102 via cif-deposit CGI script. |
1505102.cif |
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Users of the data should acknowledge the original authors of the
structural data.