Crystallography Open Database

Information card for entry 4079279

Preview

Coordinates	4079279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 F12 N8 P2 Pd2
Calculated formula	C28 H34 F12 N8 P2 Pd2
SMILES	c1cccc2Cn3cc[n](c3)[Pd]34([n]5ccccc5Cn5c[n]([Pd]67([n]12)C[CH]6=[CH2]7)cc5)C[CH]3=[CH2]4.[P](F)(F)(F)(F)(F)[F-].N#CC.[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	Pyridazine-Based N-Heterocyclic Carbene Complexes and Ruthenium-Catalyzed Oxidation Reaction of Alkenes
Authors of publication	Liu, Xiaolong; Chen, Wanzhi
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	18
Pages of publication	6614
a	8.9307 ± 0.0002 Å
b	14.168 ± 0.0003 Å
c	14.3697 ± 0.0003 Å
α	90°
β	100.477 ± 0.002°
γ	90°
Cell volume	1787.89 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0447
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178681 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/92.	4079279.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079279.cif
72381	2013-01-21	cif/ Adding structures of 4079276, 4079277, 4079278, 4079279, 4079280 via cif-deposit CGI script.	4079279.cif