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Information card for entry 1513279
Preview
| Coordinates | 1513279.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 B N S |
|---|---|
| Calculated formula | C21 H16 B N S |
| SMILES | S1c2c3[n](cccc3ccc2)[B]1(c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of Organoboron Quinoline-8-thiolate and Quinoline-8-selenolate Complexes and Their Incorporation into the π-Conjugated Polymer Main-Chain |
| Authors of publication | Tokoro, Yuichiro; Nagai, Atsushi; Kokado, Kenta; Chujo, Yoshiki |
| Journal of publication | Macromolecules |
| Year of publication | 2009 |
| Journal volume | 42 |
| Journal issue | 8 |
| Pages of publication | 2988 |
| a | 12.08 ± 0.002 Å |
| b | 15.806 ± 0.004 Å |
| c | 17.537 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3348.5 ± 1.4 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.2047 |
| Residual factor for significantly intense reflections | 0.0892 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1524 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513279.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1513279.cif |
| 99200 | 2014-01-30 | cif/ Adding structures of 1513279 via cif-deposit CGI script. |
1513279.cif |
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Users of the data should acknowledge the original authors of the
structural data.