Crystallography Open Database

Information card for entry 1529366

Preview

Coordinates	1529366.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ni[κ1-(cyclo-C4F7)](SIPr)(OTf)
Formula	C35 H45 F10 N2 Ni O3 S
Calculated formula	C35 H45 F10 N2 Ni O3 S
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	10.2361 ± 0.0005 Å
b	16.5042 ± 0.0008 Å
c	22.6115 ± 0.0011 Å
α	90°
β	90.96 ± 0.002°
γ	90°
Cell volume	3819.4 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.0727
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.1513
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529366.cif
170982	2015-12-09	cif/ Updating files of 1529364, 1529365, 1529366, 1529367, 1529368 Original log message: Adding full bibliography for 1529364--1529368.cif.	1529366.cif
153039	2015-08-07	cif/ Adding structures of 1529364, 1529365, 1529366, 1529367, 1529368 via cif-deposit CGI script.	1529366.cif