Crystallography Open Database

Information card for entry 4303318

Preview

Coordinates	4303318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20.67 H18 Cl2 N5.33 O2 Pd
Calculated formula	C20.6667 H18 Cl2 N5.33333 O2 Pd
SMILES	[Pd]1(Cl)(Cl)[n]2n(C(n3[n]1ccc3)(C1=CC(=O)c3c(C1=O)cccc3)C)ccc2.N#CC.N#CC
Title of publication	Single-Electron Transfer in Palladium Complexes of 1,4-Naphthoquinone-Containing Bis(pyrazol-1-yl)methane Ligands
Authors of publication	Sebastian Scheuermann; Biprajit Sarkar; Michael Bolte; Jan W. Bats; Hans-Wolfram Lerner; Matthias Wagner
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	9385 - 9392
a	23.3444 ± 0.0017 Å
b	23.3444 ± 0.0017 Å
c	21.1904 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	10000.8 ± 1.3 Å³
Cell temperature	165 ± 2 K
Ambient diffraction temperature	165 ± 2 K
Number of distinct elements	6
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0412
Weighted residual factors for all reflections included in the refinement	0.0438
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
179071 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/33.	4303318.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303318.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303318.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303318.cif