Crystallography Open Database

Information card for entry 4079278

Preview

Coordinates	4079278.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 F12 N8 P2 Pd2
Calculated formula	C28 H28 F12 N8 P2 Pd2
SMILES	[P](F)(F)(F)(F)(F)[F-].[CH2]1=[CH]2C[Pd]312=C1N(c2ccc(N4C5N(C=C4)Cc4cccc[n]4[Pd]46=5C[CH]4=[CH2]6)nn2)C=CN1Cc1cccc[n]31.[P](F)(F)(F)(F)(F)[F-]
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	14.4781 ± 0.0008 Å
b	15.6757 ± 0.0008 Å
c	15.4845 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3514.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0945
Residual factor for significantly intense reflections	0.0734
Weighted residual factors for significantly intense reflections	0.2021
Weighted residual factors for all reflections included in the refinement	0.2233
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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.	4079278.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079278.cif
72381	2013-01-21	cif/ Adding structures of 4079276, 4079277, 4079278, 4079279, 4079280 via cif-deposit CGI script.	4079278.cif