Crystallography Open Database

Information card for entry 4334955

Preview

Coordinates	4334955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30 Cl4 N6 Pd2
Calculated formula	C32 H30 Cl4 N6 Pd2
SMILES	[Pd]1(Cl)([Cl][Pd]([Cl]1)(Cl)=C1N(N(N=C1c1ccc(cc1)C)c1ccccc1)C)=C1N(N(N=C1c1ccc(cc1)C)c1ccccc1)C
Title of publication	Exploring the Scope of a Novel Ligand Class: Synthesis and Catalytic Examination of Metal Complexes with 'Normal' 1,2,3-Triazolylidene Ligands
Authors of publication	Lars-Arne Schaper; Lilian Graser; Xuhui Wei; Rui Zhong; Karl Öfele; Alexander Pöthig; Mirza Cokoja; Bettina Bechlars; Wolfgang A. Herrmann; Fritz E. Kühn
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6142 - 6152
a	11.9638 ± 0.001 Å
b	11.5099 ± 0.0011 Å
c	24.084 ± 0.002 Å
α	90°
β	95.061 ± 0.004°
γ	90°
Cell volume	3303.5 ± 0.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
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	0.0245
Residual factor for significantly intense reflections	0.0194
Weighted residual factors for significantly intense reflections	0.0451
Weighted residual factors for all reflections included in the refinement	0.0477
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
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
179452 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/49.	4334955.cif
100841	2014-02-07	cif/ Adding structures of 4334955 via cif-deposit CGI script.	4334955.cif