Crystallography Open Database

Information card for entry 4118058

Preview

Structure parameters

Formula	C57 H39 B F15 N O2 S
Calculated formula	C57 H39 B F15 N O2 S
SMILES	[S+](c1ccccc1)(c1ccccc1)c1ccccc1.Fc1c(c(F)c(F)c(F)c1F)[B](OC(=O)n1c2ccc(cc2c2cc(ccc12)C(C)(C)C)C(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	A Photo Lewis Acid Generator (PhLAG): Controlled Photorelease of B(C6F5)3
Authors of publication	Andrey Y. Khalimon; Warren E. Piers; James M. Blackwell; David J. Michalak; Masood Parvez
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	9601 - 9604
a	22.206 ± 0.003 Å
b	18.651 ± 0.003 Å
c	23.766 ± 0.005 Å
α	90°
β	97.375 ± 0.011°
γ	90°
Cell volume	9762 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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/4118058.html