Crystallography Open Database

Information card for entry 7224495

Preview

Coordinates	7224495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H52 Cl2 N4 O3 Pd
Calculated formula	C35 H52 Cl2 N4 O3 Pd
SMILES	[Pd](Cl)(Cl)([n]1n(ccc1)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.O.O(C(=O)C)CC
Title of publication	Synthesis and characterization of N-heterocyclic carbene-palladium(ii) chlorides-1-methylindazole and -1-methylpyrazole complexes and their catalytic activity toward C‒N coupling of aryl chlorides
Authors of publication	Zhao, Xiao-Yun; Zhou, Quan; Lu, Jian-Mei
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	29
Pages of publication	24484
a	15.909 ± 0.003 Å
b	14.083 ± 0.002 Å
c	17.085 ± 0.003 Å
α	90°
β	92.674 ± 0.003°
γ	90°
Cell volume	3823.7 ± 1.1 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	0.0505
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
177282 (current)	2016-03-04	cif/ Adding structures of 7224495, 7224496, 7224497, 7224498 via cif-deposit CGI script.	7224495.cif