Crystallography Open Database

Information card for entry 4085614

Preview

Coordinates	4085614.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cis-anti-(dmso)2Pt(2Tol)2
Formula	C18 H26 O2 Pt S2
Calculated formula	C18 H26 O2 Pt S2
SMILES	[Pt]([S](=O)(C)C)([S](=O)(C)C)(c1c(cccc1)C)c1c(cccc1)C
Title of publication	Multiple Isomerism (cis/trans; syn/anti) in [(dmso)~2~Pt(aryl)~2~] Complexes: A Combined Structural, Spectroscopic, and Theoretical Investigation
Authors of publication	Klein, Axel; Schurr, Thilo; Knödler, Axel; Gudat, Dietrich; Klinkhammer, Karl-Wilhelm; Jain, Vimal K.; Záliš, Stanislav; Kaim, Wolfgang
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	17
Pages of publication	4125 - 4131
a	13.3079 ± 0.0015 Å
b	15.8153 ± 0.0018 Å
c	18.952 ± 0.002 Å
α	90°
β	91.057 ± 0.009°
γ	90°
Cell volume	3988.1 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1122
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
178745 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/56.	4085614.cif
169888	2015-10-30	cif/4 Fixing Z values and formulae	4085614.cif
133899	2015-03-14	cif/ Adding structures of 4085614, 4085615 via cif-deposit CGI script.	4085614.cif