Crystallography Open Database

Information card for entry 1529367

Preview

Coordinates	1529367.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni[k3-(CF2)3CF(O2CCH3)-}(SIPr)]
Formula	C33 H41 F7 N2 Ni O2
Calculated formula	C33 H41 F7 N2 Ni O2
SMILES	[Ni]12(=C3N(CCN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)[O]=C(OC1(F)C(F)(F)C(F)(F)C2(F)F)C
Title of publication	A T-shaped Ni[κ2-(CF2)4‒] NHC complex: unusual Csp3‒F and M‒CFbond functionalization reactions
Authors of publication	Andrella, Nicholas O.; Sicard, Alexandre J.; Gorelsky, Serge I.; Korobkov, Ilia; Baker, R. Tom
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	11
Pages of publication	6392
a	9.7181 ± 0.0004 Å
b	18.216 ± 0.0007 Å
c	19.2228 ± 0.0007 Å
α	90°
β	92.18 ± 0.002°
γ	90°
Cell volume	3400.5 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1053
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1292
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
170982 (current)	2015-12-09	cif/ Updating files of 1529364, 1529365, 1529366, 1529367, 1529368 Original log message: Adding full bibliography for 1529364--1529368.cif.	1529367.cif
153039	2015-08-07	cif/ Adding structures of 1529364, 1529365, 1529366, 1529367, 1529368 via cif-deposit CGI script.	1529367.cif