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Information card for entry 7120106
Preview
Coordinates | 7120106.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C57 H55 B2 F15 N2 O |
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Calculated formula | C57 H55 B2 F15 N2 O |
SMILES | Fc1c(F)c(F)c(F)c(c1[B](CC1=CC(=[N+](B(N1c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1c(C(C)C)cccc1C(C)C)C)(c1c(F)c(F)c(F)c(c1F)F)c1c(F)c(F)c(F)c(c1F)F)F.O(CC)CC |
Title of publication | A zwitterionic hydrocarbon-soluble borenium ion based on a β-diketiminate backbone |
Authors of publication | Abdalla, Joseph A. B.; Tirfoin, Rémi C.; Niu, Haoyu; Aldridge, Simon |
Journal of publication | Chem. Commun. |
Year of publication | 2017 |
a | 18.4434 ± 0.0002 Å |
b | 17.7597 ± 0.0002 Å |
c | 17.6898 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5794.28 ± 0.11 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0314 |
Residual factor for significantly intense reflections | 0.0298 |
Weighted residual factors for all reflections | 0.0807 |
Weighted residual factors for significantly intense reflections | 0.0784 |
Weighted residual factors for all reflections included in the refinement | 0.0807 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9867 |
Diffraction radiation wavelength | 1.5418 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/7120106.html
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Users of the data should acknowledge the original authors of the
structural data.