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Information card for entry 1506419
Preview
| Coordinates | 1506419.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H10 N2 S |
|---|---|
| Calculated formula | C18 H10 N2 S |
| SMILES | s1c(nnc1C#Cc1ccccc1)C#Cc1ccccc1 |
| Title of publication | New Alternative Donor−Acceptor Arranged Poly(Aryleneethynylene)s and Their Related Compounds Composed of Five-Membered Electron-Accepting 1,3,4-Thiadiazole, 1,2,4-Triazole, or 3,4-Dinitrothiophene Units: Synthesis, Packing Structure, and Optical Properties |
| Authors of publication | Yasuda, Takuma; Imase, Tatsuya; Nakamura, Yoshiyuki; Yamamoto, Takakazu |
| Journal of publication | Macromolecules |
| Year of publication | 2005 |
| Journal volume | 38 |
| Journal issue | 11 |
| Pages of publication | 4687 |
| a | 9.5 ± 0.003 Å |
| b | 8.508 ± 0.003 Å |
| c | 17.267 ± 0.006 Å |
| α | 90° |
| β | 99.991 ± 0.004° |
| γ | 90° |
| Cell volume | 1374.5 ± 0.8 Å3 |
| Cell temperature | 113.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for all reflections included in the refinement | 0.049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1506419.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506419.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506419.cif |
| 50300 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506419 via cif-deposit CGI script. |
1506419.cif |
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Users of the data should acknowledge the original authors of the
structural data.