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Information card for entry 4001566
Preview
| Coordinates | 4001566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1038 cs Ph2-Bor-Br2Oxinat |
|---|---|
| Formula | C21 H14 B Br2 N O |
| Calculated formula | C21 H14 B Br2 N O |
| SMILES | Brc1c2ccc[n]3[B](Oc(c(Br)c1)c23)(c1ccccc1)c1ccccc1 |
| Title of publication | Organoboron Quinolinolates with Extended Conjugated Chromophores: Synthesis, Structure, and Electronic and Electroluminescent Properties |
| Authors of publication | Kappaun, Stefan; Rentenberger, Stephan; Pogantsch, Alexander; Zojer, Egbert; Mereiter, Kurt; Trimmel, Gregor; Saf, Robert; Möller, Kai C.; Stelzer, Franz; Slugovc, Christian |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2006 |
| Journal volume | 18 |
| Journal issue | 15 |
| Pages of publication | 3539 |
| a | 8.9807 ± 0.0004 Å |
| b | 18.1461 ± 0.0009 Å |
| c | 11.2254 ± 0.0005 Å |
| α | 90° |
| β | 101.851 ± 0.001° |
| γ | 90° |
| Cell volume | 1790.35 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0588 |
| Weighted residual factors for all reflections included in the refinement | 0.0642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001566.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4001566.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001566.cif |
| 47633 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001566 via cif-deposit CGI script. |
4001566.cif |
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