Crystallography Open Database

Information card for entry 7117788

Preview

Coordinates	7117788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H32 B3 F20 N2
Calculated formula	C44 H32 B3 F20 N2
SMILES	Fc1c(F)c(F)c(c(F)c1F)[B-](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.C1CC2B(n3c(B4C5CCCC4CCC5)[n+](cc3)C)C(C1)CCC2
Title of publication	Synthesis of a diboryl-N-heterocycle and its conversion to a bidentate cationic Lewis acid
Authors of publication	Jeffrey M. Farrell; Douglas W. Stephan
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14322
a	17.2516 ± 0.0009 Å
b	17.706 ± 0.0009 Å
c	27.4233 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	8376.6 ± 0.7 Å³
Cell temperature	149 K
Ambient diffraction temperature	149.7 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0813
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.187
Weighted residual factors for all reflections included in the refinement	0.1942
Goodness-of-fit parameter for all reflections included in the refinement	1.0735
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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