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Information card for entry 4128422
Preview
Coordinates | 4128422.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C84 H112 B4 K4 O14 |
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Calculated formula | C84 H112 B4 K4 O14 |
SMILES | [BH]1(c2c(cccc2)[BH](c2c1cccc2)c1ccc(cc1)C)c1ccc(cc1)C.[K+].[K+].[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1.[BH]1(c2c(cccc2)[BH](c2c1cccc2)c1ccc(cc1)C)c1ccc(cc1)C |
Title of publication | Dual Role of Doubly Reduced Arylboranes as Dihydrogen- and Hydride-Transfer Catalysts. |
Authors of publication | von Grotthuss, Esther; Prey, Sven E.; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2019 |
Journal volume | 141 |
Journal issue | 14 |
Pages of publication | 6082 - 6091 |
a | 11.9532 ± 0.0007 Å |
b | 12.655 ± 0.0007 Å |
c | 15.273 ± 0.0009 Å |
α | 112.47 ± 0.004° |
β | 90.868 ± 0.005° |
γ | 100.044 ± 0.005° |
Cell volume | 2093.7 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0506 |
Residual factor for significantly intense reflections | 0.0367 |
Weighted residual factors for significantly intense reflections | 0.0902 |
Weighted residual factors for all reflections included in the refinement | 0.095 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4128422.html
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Users of the data should acknowledge the original authors of the
structural data.