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Information card for entry 4109374
Preview
| Coordinates | 4109374.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C55 H57 B2 Cl3 S4 |
|---|---|
| Calculated formula | C55 H57 B2 Cl3 S4 |
| Title of publication | Organoborane Acceptor-Substituted Polythiophene via Side-Group Borylation |
| Authors of publication | Haiyan Li; Anand Sundararaman; Krishnan Venkatasubbaiah; Frieder Jäkle |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 5792 - 5793 |
| a | 8.3469 ± 0.0001 Å |
| b | 11.5463 ± 0.0002 Å |
| c | 13.6888 ± 0.0002 Å |
| α | 100.787 ± 0.001° |
| β | 90.246 ± 0.001° |
| γ | 98.711 ± 0.001° |
| Cell volume | 1280.28 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109374.cif |
| 178839 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/93. |
4109374.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109374.cif |
| 58140 | 2012-05-25 | cif/ Adding structures of 4109374 via cif-deposit CGI script. |
4109374.cif |
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Users of the data should acknowledge the original authors of the
structural data.