Crystallography Open Database

Information card for entry 4513890

Preview

Coordinates	4513890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H44 B2 F40 N6 O2 Si2
Calculated formula	C70 H44 B2 F40 N6 O2 Si2
SMILES	[B-](c1c(F)c(F)c(c(F)c1F)F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C12N3CCC[N+]=1CCCN2[Si](C)(N1C2N(CCC[N+]=2CCC1)[Si]3(C)C)C.O1CCOCC1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Implications of CO2Activation by Frustrated Lewis Pairs in the Catalytic Hydroboration of CO2: A View Using N/Si+Frustrated Lewis Pairs
Authors of publication	von Wolff, N.; Lefèvre, G.; Berthet, J.-C.; Thuéry, P.; Cantat, T.
Journal of publication	ACS Catalysis
Year of publication	2016
Pages of publication	4526
a	10.4208 ± 0.0003 Å
b	32.2781 ± 0.0011 Å
c	20.9281 ± 0.0004 Å
α	90°
β	91.711 ± 0.002°
γ	90°
Cell volume	7036.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183482 (current)	2016-06-16	cif/ Adding structures of 4513888, 4513889, 4513890, 4513891, 4513892, 4513893, 4513894 via cif-deposit CGI script.	4513890.cif