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Information card for entry 4133305
Preview
| Coordinates | 4133305.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H20 B F4 N |
|---|---|
| Calculated formula | C24 H20 B F4 N |
| SMILES | [n+]1(C(c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.[B](F)(F)(F)[F-] |
| Title of publication | Carbon's Three-Center, Four-Electron Tetrel Bond, Treated Experimentally. |
| Authors of publication | Karim, Alavi; Schulz, Nils; Andersson, Hanna; Nekoueishahraki, Bijan; Carlsson, Anna-Carin C; Sarabi, Daniel; Valkonen, Arto; Rissanen, Kari; Gräfenstein, Jürgen; Keller, Sandro; Erdélyi, Máté |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 50 |
| Pages of publication | 17571 - 17579 |
| a | 25.7941 ± 0.0007 Å |
| b | 7.4589 ± 0.0002 Å |
| c | 20.1543 ± 0.0006 Å |
| α | 90° |
| β | 90.743 ± 0.003° |
| γ | 90° |
| Cell volume | 3877.27 ± 0.19 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1164 |
| Residual factor for significantly intense reflections | 0.1142 |
| Weighted residual factors for significantly intense reflections | 0.3662 |
| Weighted residual factors for all reflections included in the refinement | 0.3671 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4133305.cif |
| 243126 | 2019-11-26 | cif/ Adding structures of 4133305 via cif-deposit CGI script. |
4133305.cif |
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Users of the data should acknowledge the original authors of the
structural data.