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Information card for entry 4120676
Preview
| Coordinates | 4120676.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H28 B2 F15 N Si2 |
|---|---|
| Calculated formula | C40 H28 B2 F15 N Si2 |
| SMILES | [Si]([C@@]12B(N(c3c2cccc3)c2ccccc2)[C@@H]([Si](C)(C)C)C(=C1B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C)(C)C.[Si]([C@]12B(N(c3c2cccc3)c2ccccc2)[C@H]([Si](C)(C)C)C(=C1B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C)(C)C |
| Title of publication | Borole formation by 1,1-carboboration. |
| Authors of publication | Ge, Fang; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 1 |
| Pages of publication | 68 - 71 |
| a | 21.0316 ± 0.0004 Å |
| b | 14.0496 ± 0.0002 Å |
| c | 14.0809 ± 0.0002 Å |
| α | 90° |
| β | 103.671 ± 0.001° |
| γ | 90° |
| Cell volume | 4042.83 ± 0.11 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1261 |
| Residual factor for significantly intense reflections | 0.0803 |
| Weighted residual factors for significantly intense reflections | 0.1326 |
| Weighted residual factors for all reflections included in the refinement | 0.1559 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120676.cif |
| 178983 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06. |
4120676.cif |
| 106661 | 2014-03-15 | cif/ Adding structures of 4120674, 4120675, 4120676, 4120677, 4120678 via cif-deposit CGI script. |
4120676.cif |
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Users of the data should acknowledge the original authors of the
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