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Information card for entry 4103178
Preview
| Coordinates | 4103178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C53 H37 B F15 P |
|---|---|
| Calculated formula | C53 H37 B F15 P |
| SMILES | [P+](/C(=C/[B](C(=C(CCC)CCC)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)c1ccc(cc1)C)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Carbon-Carbon Bond Activation by 1,1-Carboboration of Internal Alkynes |
| Authors of publication | Chao Chen; Gerald Kehr; Roland Fröhlich; Gerhard Erker |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 13594 - 13595 |
| a | 12.2855 ± 0.0005 Å |
| b | 12.4303 ± 0.0006 Å |
| c | 18.0373 ± 0.0008 Å |
| α | 70.022 ± 0.004° |
| β | 70.262 ± 0.004° |
| γ | 69.078 ± 0.002° |
| Cell volume | 2343.94 ± 0.19 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0878 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1392 |
| Weighted residual factors for all reflections included in the refinement | 0.1598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4103178.cif |
| 178777 | 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 4/10/31. |
4103178.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103178.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103178.cif |
| 26133 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103178 via cif-deposit CGI script. |
4103178.cif |
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Users of the data should acknowledge the original authors of the
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