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Information card for entry 4119576
Preview
| Coordinates | 4119576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3 |
|---|---|
| Formula | C20 H32 B2 O4 S |
| Calculated formula | C20 H32 B2 O4 S |
| SMILES | s1c(c2CCCCc2c1B1OC(C(O1)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C |
| Title of publication | The Marriage of Metallacycle Transfer Chemistry with Suzuki-Miyaura Cross-Coupling To Give Main Group Element-Containing Conjugated Polymers |
| Authors of publication | Gang He; Le Kang; William Torres Delgado; Olena Shynkaruk; Michael J. Ferguson; Robert McDonald; Eric Rivard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 5360 - 5363 |
| a | 12.6316 ± 0.0002 Å |
| b | 12.3613 ± 0.0002 Å |
| c | 27.6424 ± 0.0005 Å |
| α | 90° |
| β | 94.0824 ± 0.0006° |
| γ | 90° |
| Cell volume | 4305.22 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.131 |
| Weighted residual factors for all reflections included in the refinement | 0.1312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.159 |
| Diffraction radiation wavelength | 1.54178 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. |
4119576.cif |
| 178966 | 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 4/11/95. |
4119576.cif |
| 103736 | 2014-03-06 | cif/ Adding structures of 4119576 via cif-deposit CGI script. |
4119576.cif |
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Users of the data should acknowledge the original authors of the
structural data.