Crystallography Open Database

Information card for entry 4068298

Preview

Coordinates	4068298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 Br4 N6 Ni2
Calculated formula	C22 H26 Br4 N6 Ni2
SMILES	Cc1cc(C)n2Cc3cccc[n]3[Ni]3([n]12)([Br][Ni]1([n]2c(C)cc(C)n2Cc2cccc[n]12)(Br)[Br]3)Br
Title of publication	(Pyrazol-1-ylmethyl)pyridine Nickel Complexes: Ethylene Oligomerization and Unusual Friedel−Crafts Alkylation Catalysts
Authors of publication	Ojwach, Stephen O.; Guzei, Ilia A.; Benade, Letitia L.; Mapolie, Selwyn F.; Darkwa, James
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	7
Pages of publication	2127
a	7.4989 ± 0.0006 Å
b	8.6632 ± 0.0007 Å
c	10.9434 ± 0.0009 Å
α	71.875 ± 0.001°
β	72.833 ± 0.001°
γ	83.938 ± 0.001°
Cell volume	645.48 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0206
Residual factor for significantly intense reflections	0.0187
Weighted residual factors for significantly intense reflections	0.0488
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4068298.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068298.cif
39631	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068298 via cif-deposit CGI script.	4068298.cif