Crystallography Open Database

Information card for entry 4068720

Preview

Coordinates	4068720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H39 F12 N9 Ni P2
Calculated formula	C40 H39 F12 N9 Ni P2
SMILES	[Ni]1234([n]5c(N6C=3N(C=C6)CCCC)ccc3c5c5[n]1cccc5cc3)[n]1c(N3C=4N(C=C3)CCCC)ccc3c1c1[n]2cccc1cc3.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C
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	12.9151 ± 0.0017 Å
b	25.986 ± 0.002 Å
c	12.96 ± 0.0017 Å
α	90°
β	91.756 ± 0.001°
γ	90°
Cell volume	4347.5 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1263
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.166
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4068720.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068720.cif
39943	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068718, 4068719, 4068720 via cif-deposit CGI script.	4068720.cif