Crystallography Open Database

Information card for entry 4125375

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Structure parameters

Formula	C46 H22 B F10 O2 P
Calculated formula	C46 H22 B F10 O2 P
SMILES	[P+](c1ccccc1)(c1c2c3O[B](Oc3c3cccc4ccc(c2c34)cc1)(c1c(F)c(F)c(F)c(c1F)F)c1c(c(F)c(F)c(F)c1F)F)(c1ccccc1)c1ccccc1
Title of publication	Reactions of Boron-Derived Radicals with Nucleophiles.
Authors of publication	Longobardi, Lauren E.; Zatsepin, Pavel; Korol, Roman; Liu, Lei; Grimme, Stefan; Stephan, Douglas W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	1
Pages of publication	426 - 435
a	12.1499 ± 0.0006 Å
b	12.23 ± 0.0006 Å
c	14.2517 ± 0.0007 Å
α	67.943 ± 0.003°
β	72.004 ± 0.003°
γ	68.902 ± 0.003°
Cell volume	1793.79 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	0.893
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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