Crystallography Open Database

Information card for entry 4309425

Preview

Coordinates	4309425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Cl N3 O2 Pd
Calculated formula	C18 H18 Cl N3 O2 Pd
SMILES	[Pd]12(Cl)OC(=O)C[N]2(Cc2[n]1cccc2)CCc1c[nH]c2ccccc12
Title of publication	Cyclopalladation of the Indole Ring in Palladium(II) Complexes of 2N1O-Donor Ligands and Its Dependence on the O-Donor Properties
Authors of publication	Yuichi Shimazaki; Minoru Tashiro; Takeshi Motoyama; Satoshi Iwatsuki; Tatsuo Yajima; Yasuo Nakabayashi; Yoshinori Naruta; Osamu Yamauchi
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	6044 - 6051
a	8.611 ± 0.001 Å
b	7.983 ± 0.001 Å
c	13.89 ± 0.003 Å
α	87.206 ± 0.009°
β	77.22 ± 0.01°
γ	113.437 ± 0.009°
Cell volume	844.3 ± 0.2 Å³
Cell temperature	133.2 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 significantly intense reflections	0.0347
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.394
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4309425.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309425.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309425.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309425.cif