Crystallography Open Database

Information card for entry 7017080

Preview

Coordinates	7017080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N O S
Calculated formula	C13 H11 N O S
SMILES	Sc1ccccc1C(=O)Nc1ccccc1
Title of publication	Reactions of an organoruthenium anticancer complex with 2-mercaptobenzanilide-a model for the active-site cysteine of protein tyrosine phosphatase 1B.
Authors of publication	Han, Yumiao; Luo, Qun; Hao, Xiang; Li, Xianchan; Wang, Fuyi; Hu, Wenbing; Wu, Kui; Lü, Shuang; Sadler, Peter J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	43
Pages of publication	11519 - 11529
a	9.6385 ± 0.0019 Å
b	11.635 ± 0.002 Å
c	20.051 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2248.6 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
179874 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/70.	7017080.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7017080.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7017080.cif
30046	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 7017080, 7017081, 7017082, 7017083 via cif-deposit CGI script.	7017080.cif