Crystallography Open Database

Information card for entry 7019501

7019500 << 7019501 >> 7019502

Preview

Coordinates	7019501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H42 Cl2 N6 O3 Pd
Calculated formula	C38 H42 Cl2 N6 O3 Pd
SMILES	[Pd]1(OC(=O)O1)(=C1N(c2c(cc(cc2C)C)C)C=CN1Cc1cc[nH+]cc1)=C1N(c2c(cc(cc2C)C)C)C=CN1Cc1cc[nH+]cc1.C(Cl)Cl
Title of publication	Synthesis and characterization of para-pyridine linked NHC palladium complexes and their studies for the Heck-Mizoroki coupling reaction.
Authors of publication	Liu, Ya-Ming; Lin, Yi-Chun; Chen, Wen-Ching; Cheng, Jen-Hao; Chen, Yi-Lin; Yap, Glenn P. A.; Sun, Shih-Sheng; Ong, Tiow-Gan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	24
Pages of publication	7382 - 7389
a	12.7736 ± 0.0004 Å
b	19.7296 ± 0.0007 Å
c	14.814 ± 0.0005 Å
α	90°
β	102.067 ± 0.001°
γ	90°
Cell volume	3650.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.043
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179899 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/95.	7019501.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019501.cif
62889	2012-07-09	cif/ Adding structures of 7019498, 7019499, 7019500, 7019501, 7019502 via cif-deposit CGI script.	7019501.cif