Crystallography Open Database

Information card for entry 1514466

Preview

Coordinates	1514466.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Chlorido(hapto^6^-p-cymene)(N-{4-hydroxyphenyl}-2-pyridinecarbothioamide)osmium(II)] chloride
Formula	C22 H24 Cl2 N2 O Os S
Calculated formula	C22 H24 Cl2 N2 O Os S
SMILES	[Os]123456(Cl)([S]=C(Nc7ccc(O)cc7)c7[n]1cccc7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.[Cl-]
Title of publication	Novel metal(ii) arene 2-pyridinecarbothioamides: a rationale to orally active organometallic anticancer agents
Authors of publication	Meier, Samuel M.; Hanif, Muhammad; Adhireksan, Zenita; Pichler, Verena; Novak, Maria; Jirkovsky, Elisabeth; Jakupec, Michael A.; Arion, Vladimir B.; Davey, Curt A.; Keppler, Bernhard K.; Hartinger, Christian G.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	4
Pages of publication	1837
a	14.4797 ± 0.0014 Å
b	11.9305 ± 0.0011 Å
c	13.1126 ± 0.0013 Å
α	90°
β	98.591 ± 0.003°
γ	90°
Cell volume	2239.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0425
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0485
Weighted residual factors for all reflections included in the refinement	0.0547
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514466.cif
110148	2014-04-18	cif/ Adding structures of 1514466, 1514467 via cif-deposit CGI script.	1514466.cif