Crystallography Open Database

Information card for entry 4104038

Preview

Coordinates	4104038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H11 B F15 N
Calculated formula	C25 H11 B F15 N
SMILES	Fc1c(F)c(F)c(F)c(F)c1[BH](c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(c1F)F.[nH+]1c(cccc1C)C
Title of publication	Lutidine/B(C6F5)3: At the Boundary of Classical and Frustrated Lewis Pair Reactivity
Authors of publication	Stephen J. Geier; Douglas W. Stephan
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	3476 - 3477
a	17.8525 ± 0.0012 Å
b	9.8407 ± 0.0007 Å
c	15.2683 ± 0.001 Å
α	90°
β	115.01 ± 0.003°
γ	90°
Cell volume	2430.8 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1085
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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