Crystallography Open Database

Information card for entry 1553090

Preview

Coordinates	1553090.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H20 B2 Cl2 F20 N2
Calculated formula	C37 H20 B2 Cl2 F20 N2
SMILES	[B]1(C2CCCC1CCC2)=C1N(C(=C(Cl)N1C)Cl)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	A family of N-heterocyclic carbene-stabilized borenium ions for metal-free imine hydrogenation catalysis.
Authors of publication	Farrell, Jeffrey M.; Posaratnanathan, Roy T.; Stephan, Douglas W.
Journal of publication	Chemical science
Year of publication	2015
Journal volume	6
Journal issue	3
Pages of publication	2010 - 2015
a	10.6012 ± 0.0007 Å
b	10.7318 ± 0.0007 Å
c	16.8601 ± 0.0011 Å
α	90°
β	105.327 ± 0.002°
γ	90°
Cell volume	1849.9 ± 0.2 Å³
Cell temperature	149 ± 2 K
Ambient diffraction temperature	149 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0628
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
233278 (current)	2019-11-23	cif/ Adding structures of 1553083, 1553084, 1553085, 1553086, 1553087, 1553088, 1553089, 1553090, 1553091 via cif-deposit CGI script.	1553090.cif