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Information card for entry 4078964
Preview
| Coordinates | 4078964.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H43 B F15 P |
|---|---|
| Calculated formula | C38 H43 B F15 P |
| SMILES | [PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.[BH](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 |
| Title of publication | Alkenylborane-Derived Frustrated Lewis Pairs: Metal-Free Catalytic Hydrogenation Reactions of Electron-Deficient Alkenes |
| Authors of publication | Reddy, J. Sreedhar; Xu, Bao-Hua; Mahdi, Tayseer; Fröhlich, Roland; Kehr, Gerald; Stephan, Douglas W.; Erker, Gerhard |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 15 |
| Pages of publication | 5638 |
| a | 13.2049 ± 0.0003 Å |
| b | 16.7532 ± 0.0004 Å |
| c | 17.8062 ± 0.0006 Å |
| α | 90° |
| β | 98.306 ± 0.002° |
| γ | 90° |
| Cell volume | 3897.85 ± 0.18 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4078964.cif |
| 178678 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/89. |
4078964.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078964.cif |
| 66454 | 2012-09-09 | cif/ Adding structures of 4078954, 4078955, 4078956, 4078957, 4078958, 4078959, 4078960, 4078961, 4078962, 4078963, 4078964, 4078965, 4078966 via cif-deposit CGI script. |
4078964.cif |
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Users of the data should acknowledge the original authors of the
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