Crystallography Open Database

Information card for entry 4068719

Preview

Coordinates	4068719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 Cl F6 N4 Ni P
Calculated formula	C19 H18 Cl F6 N4 Ni P
SMILES	[Ni]12(=C3N(C=CN3CCCC)c3[n]1c1c(cc3)ccc3c1[n]2ccc3)Cl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Pincer Complexes of Palladium- and Nickel-Containing 3-Butyl-1-(1,10-phenanthrolin-2-yl)imidazolylidene as Efficient Aqueous Sonogashira and Kumada Coupling Reactions
Authors of publication	Gu, Shaojin; Chen, Wanzhi
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	3
Pages of publication	909
a	8.8786 ± 0.0012 Å
b	10.1009 ± 0.0016 Å
c	12.0716 ± 0.0018 Å
α	99.18 ± 0.002°
β	94.046 ± 0.001°
γ	91.39 ± 0.001°
Cell volume	1065.4 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178577 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/87.	4068719.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068719.cif
39943	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068718, 4068719, 4068720 via cif-deposit CGI script.	4068719.cif