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Information card for entry 4105734
Preview
Coordinates | 4105734.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C35 H32 B F10 N O2 |
---|---|
Calculated formula | C35 H32 B F10 N O2 |
SMILES | O1[C@@H]([C@@H]2[C@@H](CC3C(=[N+](C)C)CC(C2=3)(C)C)[B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1.O1[C@H]([C@H]2[C@H](CC3C(=[N+](C)C)CC(C2=3)(C)C)[B]1(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1.O1CCCC1.O1CCCC1 |
Title of publication | Reaction of Aminodihydropentalenes with HB(C6F5)2: The Crucial Role of Dihydrogen Elimination |
Authors of publication | Bao-Hua Xu; Gerald Kehr; Roland Fröhlich; Stefan Grimme; Gerhard Erker |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 3480 - 3491 |
a | 20.4261 ± 0.0007 Å |
b | 10.3146 ± 0.0003 Å |
c | 31.7887 ± 0.0011 Å |
α | 90° |
β | 103.898 ± 0.002° |
γ | 90° |
Cell volume | 6501.4 ± 0.4 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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1585 |
Residual factor for significantly intense reflections | 0.0795 |
Weighted residual factors for significantly intense reflections | 0.2058 |
Weighted residual factors for all reflections included in the refinement | 0.2648 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4105734.html
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Users of the data should acknowledge the original authors of the
structural data.