Crystallography Open Database

Information card for entry 4119844

4119843 << 4119844 >> 4119845

Preview

Coordinates	4119844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 F6 N2 Ni
Calculated formula	C16 H15 F6 N3 Ni
SMILES	[Ni]1([N]#CC)([n]2c(C)cccc2c2[n]1c(ccc2)C)(C(F)(F)F)C(F)(F)F
Title of publication	A Five-Coordinate Nickel(II) Fluoroalkyl Complex as a Precursor to a Spectroscopically Detectable Ni(III) Species
Authors of publication	Cheng-Pan Zhang; Huan Wang; Axel Klein; Christian Biewer; Kathrin Stirnat; Yoshitaka Yamaguchi; Long Xu; Valente Gomez-Benitez; David A. Vicic
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	8141 - 8144
a	8.015 ± 0.008 Å
b	13.092 ± 0.013 Å
c	19.236 ± 0.019 Å
α	90°
β	99.448 ± 0.015°
γ	90°
Cell volume	1991 ± 3 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.3979
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178969 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/98.	4119844.cif
104029	2014-03-10	cif/ Adding structures of 4119844 via cif-deposit CGI script.	4119844.cif