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Information card for entry 4114819
Preview
| Coordinates | 4114819.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,4-dimethoxy-2,5-bis(2-pyridyl)benzene-bis(tetrafluoroboric acid) salt |
|---|---|
| Formula | C18 H18 B2 F8 N2 O2 |
| Calculated formula | C18 H18 B2 F8 N2 O2 |
| SMILES | [nH+]1c(c2c(OC)cc(c(c2)OC)c2[nH+]cccc2)cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Protonation and Subsequent Intramolecular Hydrogen Bonding as a Method to Control Chain Structure and Tune Luminescence in Heteroatomic Conjugated Polymers |
| Authors of publication | Andrew P. Monkman; Lars-Olof Pålsson; Roger W. T. Higgins; Changsheng Wang; Martin R. Bryce; Andrei S. Batsanov; Judith A. K. Howard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 6049 - 6055 |
| a | 8.45 ± 0.0009 Å |
| b | 7.2674 ± 0.0009 Å |
| c | 15.6406 ± 0.0013 Å |
| α | 90° |
| β | 91.118 ± 0.008° |
| γ | 90° |
| Cell volume | 960.3 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0523 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4114819.cif |
| 178919 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/48. |
4114819.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114819.cif |
| 68183 | 2012-10-19 | cif/ Adding structures of 4114819 via cif-deposit CGI script. |
4114819.cif |
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