Crystallography Open Database

Information card for entry 7155738

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Structure parameters

Formula	C48 H46 B2 F20 Li2 N2
Calculated formula	C48 H46 B2 F20 Li2 N2
SMILES	[Li]123[N]4(C(CCCC4(C)C)(C)C)CCC1B(c1c([F]2)c(F)c(F)c(F)c1F)c1c(F)c(c(F)c(F)c1F)[F][Li]12[N]4(C(CCCC4(C)C)(C)C)CCC1B(c1c([F]2)c(F)c(F)c(F)c1F)c1c(F)c(c(F)c(F)c1F)[F]3
Title of publication	Borata-Wittig Olefination Reactions of Ketones, Carboxylic Esters and Amides with Bis(pentafluorophenyl)borata-alkene Reagents
Authors of publication	Erker, Gerhard; Wang, Tongdao; Kohrt, Sonja; Daniliuc, Constantin Gabriel; Kehr, Gerald
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	7.4978 ± 0.0003 Å
b	10.8784 ± 0.0003 Å
c	14.5077 ± 0.0005 Å
α	83.472 ± 0.001°
β	89.713 ± 0.001°
γ	73.889 ± 0.001°
Cell volume	1129.03 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0423
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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