Crystallography Open Database

Information card for entry 4125383

Preview

Structure parameters

Formula	C45 H30 B F10 O2 P
Calculated formula	C45 H30 B F10 O2 P
SMILES	[PH+](c1c2c3c4c(c5O[B](Oc25)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)cccc4ccc3cc1)(c1ccccc1)c1ccccc1.C(CCC)C
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	11.9389 ± 0.0006 Å
b	12.3205 ± 0.0007 Å
c	13.4662 ± 0.0007 Å
α	75.071 ± 0.003°
β	79.753 ± 0.003°
γ	76.984 ± 0.003°
Cell volume	1849.57 ± 0.17 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	0.0681
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4125383.html