Crystallography Open Database

Information card for entry 4068299

Preview

Coordinates	4068299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17.33 H25.67 Br2 Cl0.67 N3 Ni
Calculated formula	C17.3333 H25.6667 Br2 Cl0.666667 N3 Ni
SMILES	[Ni]1(Br)(Br)[n]2ccccc2Cn2[n]1c(cc2C(C)(C)C)C(C)(C)C.C(Cl)Cl
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	12.0603 ± 0.0005 Å
b	14.862 ± 0.0006 Å
c	19.0284 ± 0.0008 Å
α	112.411 ± 0.001°
β	96.309 ± 0.001°
γ	96.009 ± 0.001°
Cell volume	3093.8 ± 0.2 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.0561
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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.	4068299.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068299.cif
39632	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068299 via cif-deposit CGI script.	4068299.cif