Crystallography Open Database

Information card for entry 4079982

Preview

Coordinates	4079982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H6 B F12 N
Calculated formula	C20 H6 B F12 N
SMILES	Fc1c(c(F)c(F)cc1F)[B]([N]#CC)(c1c(F)c(F)cc(F)c1F)c1c(F)c(F)cc(F)c1F
Title of publication	Comparative Lewis Acidity in Fluoroarylboranes: B(o-HC6F4)3, B(p-HC6F4)3, and B(C6F5)3
Authors of publication	Morgan, Matthew M.; Marwitz, Adam J. V.; Piers, Warren E.; Parvez, Masood
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	1
Pages of publication	317
a	9.0403 ± 0.0002 Å
b	12.501 ± 0.0004 Å
c	17.3078 ± 0.0006 Å
α	90°
β	104.457 ± 0.0016°
γ	90°
Cell volume	1894.07 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0628
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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