Crystallography Open Database

Information card for entry 7039544

Preview

Coordinates	7039544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 Cl2 N3 Pd S
Calculated formula	C21 H25 Cl2 N3 Pd S
SMILES	[Pd]1(Cl)(Cl)[S](c2ccccc2)Cc2[n]1nn(c2)c1c(cccc1C(C)C)C(C)C
Title of publication	'Click' generated 1,2,3-triazole based organosulfur/selenium ligands and their Pd(ii) and Ru(ii) complexes: their synthesis, structure and catalytic applications.
Authors of publication	Kumar, Satyendra; Saleem, Fariha; Singh, Ajai K.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	28
Pages of publication	11445 - 11458
a	8.6557 ± 0.0019 Å
b	13.346 ± 0.003 Å
c	21.148 ± 0.005 Å
α	94.225 ± 0.005°
β	92.885 ± 0.004°
γ	106.421 ± 0.005°
Cell volume	2330.5 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1416
Residual factor for significantly intense reflections	0.0987
Weighted residual factors for significantly intense reflections	0.1665
Weighted residual factors for all reflections included in the refinement	0.1822
Goodness-of-fit parameter for all reflections included in the refinement	1.18
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
185499 (current)	2016-08-07	cif/ Updating files of 7039544, 7039545, 7039546, 7039547 Original log message: Adding full bibliography for 7039544--7039547.cif.	7039544.cif
183518	2016-06-16	cif/ Adding structures of 7039544, 7039545, 7039546, 7039547 via cif-deposit CGI script.	7039544.cif