Crystallography Open Database

Information card for entry 4308629

Preview

Coordinates	4308629.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PdPQTS
Formula	C18 H17 Cl N4 O2 Pd S
Calculated formula	C18 H17 Cl N4 O2 Pd S
SMILES	[Pd]12([N](N=C(S1)N)=C1C(=[O]2)c2ccccc2c2ccccc12)Cl.O=CN(C)C
Title of publication	Antitumor Metallothiosemicarbazonates: Structure and Antitumor Activity of Palladium Complex of Phenanthrenequinone Thiosemicarbazone
Authors of publication	Subhash Padhye; Zahra Afrasiabi; Ekk Sinn; Jansina Fok; Kapil Mehta; Nigam Rath
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	1154 - 1156
a	10.552 ± 0.004 Å
b	5.3936 ± 0.0018 Å
c	33.071 ± 0.011 Å
α	90°
β	90.252 ± 0.008°
γ	90°
Cell volume	1882.2 ± 1.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1715
Residual factor for significantly intense reflections	0.1566
Weighted residual factors for significantly intense reflections	0.2799
Weighted residual factors for all reflections included in the refinement	0.2859
Goodness-of-fit parameter for all reflections included in the refinement	1.407
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
179124 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/86.	4308629.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308629.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308629.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).	4308629.cif