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Information card for entry 1544996
Preview
Coordinates | 1544996.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H25 B2 F20 N O2 |
---|---|
Calculated formula | C38 H25 B2 F20 N O2 |
SMILES | [B]1([O]=C(O[C@H]1[C@H](C=[N+]1C(CCCC1(C)C)(C)C)C)[BH](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)c1c(F)c(F)c(F)c(F)c1F.[B]1([O]=C(O[C@@H]1[C@@H](C=[N+]1C(CCCC1(C)C)(C)C)C)[BH](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)c1c(F)c(F)c(F)c(F)c1F |
Title of publication | CO/CO and NO/NO Coupling at a Hidden Frustrated Lewis Pair Template |
Authors of publication | Erker, Gerhard; Wang, Tongdao; Wang, Long; Daniliuc, Constantin Gabriel; Samigullin, Kamil; Wagner, Matthias; Kehr, Gerald |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
a | 14.4987 ± 0.0007 Å |
b | 11.0883 ± 0.0004 Å |
c | 23.6041 ± 0.001 Å |
α | 90° |
β | 106.503 ± 0.001° |
γ | 90° |
Cell volume | 3638.4 ± 0.3 Å3 |
Cell temperature | 102 ± 2 K |
Ambient diffraction temperature | 102 ± 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 | 0.0713 |
Residual factor for significantly intense reflections | 0.0405 |
Weighted residual factors for significantly intense reflections | 0.0766 |
Weighted residual factors for all reflections included in the refinement | 0.0867 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
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/1544996.html
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Users of the data should acknowledge the original authors of the
structural data.