Crystallography Open Database

Information card for entry 4513893

Preview

Coordinates	4513893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H18 B F20 N3 O2 Si
Calculated formula	C34 H18 B F20 N3 O2 Si
SMILES	[Si]1(OC(=O)[N+]2=C3N1CCCN3CCC2)(C)C.[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)c1c(F)c(F)c(F)c(F)c1F
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	7.9383 ± 0.0007 Å
b	13.9155 ± 0.0012 Å
c	16.4838 ± 0.0009 Å
α	75.2 ± 0.005°
β	84.476 ± 0.005°
γ	76.031 ± 0.004°
Cell volume	1707.3 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	4513893.cif