Crystallography Open Database

Information card for entry 4068049

Preview

Coordinates	4068049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 F6 N4 P Pd
Calculated formula	C20 H23 F6 N4 P Pd
SMILES	[Pd]1(=C2N(c3c(C)cc(C)cc3C)C=CN2c2cccc[n]12)(C)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Palladium Carbene Complexes for Selective Alkene Di- and Oligomerization
Authors of publication	Khlebnikov, Vsevolod; Meduri, Angelo; Mueller-Bunz, Helge; Montini, Tiziano; Fornasiero, Paolo; Zangrando, Ennio; Milani, Barbara; Albrecht, Martin
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	3
Pages of publication	976
a	12.6559 ± 0.0003 Å
b	14.9426 ± 0.0003 Å
c	12.3617 ± 0.0003 Å
α	90°
β	105.147 ± 0.003°
γ	90°
Cell volume	2256.53 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0306
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0568
Weighted residual factors for all reflections included in the refinement	0.0608
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
178506 (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 4/06/80.	4068049.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068049.cif
38068	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4068045, 4068046, 4068047, 4068048, 4068049, 4068050, 4068051 via cif-deposit CGI script.	4068049.cif