Crystallography Open Database

Information card for entry 4309424

Preview

Coordinates	4309424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 Cl N4 O3 Pd
Calculated formula	C23 H21 Cl N4 O3 Pd
SMILES	[Pd]12(Cl)Oc3c(C[N]2(Cc2[n]1cccc2)CCc1c[nH]c2ccccc12)cc(N(=O)=O)cc3
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	21.143 ± 0.01 Å
b	14.237 ± 0.01 Å
c	17.331 ± 0.009 Å
α	90°
β	99.18 ± 0.03°
γ	90°
Cell volume	5150 ± 5 Å³
Cell temperature	133.2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.2057
Goodness-of-fit parameter for all reflections included in the refinement	1.171
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.	4309424.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309424.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309424.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).	4309424.cif