Crystallography Open Database

Information card for entry 7155729

Preview

Coordinates	7155729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H28 B F10 Li N2
Calculated formula	C29 H28 B F10 Li N2
SMILES	[N]12(CCC3B(c4c(F)c(F)c(F)c(F)c4F)c4c(F)c(F)c(F)c(F)c4[F][Li]23[n]2ccccc2)C(CCCC1(C)C)(C)C
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	11.9795 ± 0.0002 Å
b	16.9234 ± 0.0003 Å
c	15.3648 ± 0.0003 Å
α	90°
β	96.686 ± 0.001°
γ	90°
Cell volume	3093.78 ± 0.1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
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	0.0989
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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