Crystallography Open Database

Information card for entry 4335117

Preview

Coordinates	4335117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 Cl6 N8 P2 Pt S4
Calculated formula	C28 H34 Cl6 N8 P2 Pt S4
SMILES	c1(nc2c(s1)cccc2)S[Pt]([P]12CN3CN(C1)CN(C3)C2)([P]12CN3CN(C1)CN(C3)C2)Sc1nc2c(cccc2)s1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	trans-Thionate Derivatives of Pt(II) and Pd(II) with Water-Soluble Phosphane PTA and DAPTA Ligands: Antiproliferative Activity against Human Ovarian Cancer Cell Lines
Authors of publication	Elena Guerrero; Susana Miranda; Sebastian Lüttenberg; Nils Fröhlich; Jan-Moritz Koenen; Fabian Mohr; Elena Cerrada; Mariano Laguna; Aránzazu Mendía
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6635 - 6647
a	6.366 ± 0.0015 Å
b	10.743 ± 0.003 Å
c	14.321 ± 0.003 Å
α	99.225 ± 0.004°
β	93.093 ± 0.004°
γ	98.438 ± 0.004°
Cell volume	953.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
179454 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/51.	4335117.cif
101022	2014-02-10	cif/ Adding structures of 4335117 via cif-deposit CGI script.	4335117.cif