Crystallography Open Database

Information card for entry 4110844

Preview

Coordinates	4110844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 F12 Ni S4
Calculated formula	C22 H16 F12 Ni S4
SMILES	[Ni]123SC(=C([S]1CC[S]2C(=C(S3)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.c1ccccc1.c1ccccc1
Title of publication	New Insight into Reactions of Ni(S2C2(CF3)2)2 with Simple Alkenes: Alkene Adduct versus Dihydrodithiin Product Selectivity Is Controlled by [Ni(S2C2(CF3)2)2]- Anion
Authors of publication	Daniel J. Harrison; Neilson Nguyen; Alan J. Lough; Ulrich Fekl
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	11026 - 11027
a	15.4788 ± 0.0007 Å
b	11.214 ± 0.0003 Å
c	16.5552 ± 0.0007 Å
α	90°
β	114.604 ± 0.0015°
γ	90°
Cell volume	2612.73 ± 0.18 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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 all reflections	0.0827
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178879 (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 4/11/08.	4110844.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110844.cif
59696	2012-06-13	cif/ Adding structures of 4110844 via cif-deposit CGI script.	4110844.cif