Crystallography Open Database

Information card for entry 4071136

Preview

Coordinates	4071136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 Mo S2
Calculated formula	C14 H20 Mo S2
SMILES	[cH]12[cH]3[Mo]4567892([cH]1[cH]4[cH]37)(SCC)([cH]1[cH]9[cH]8[cH]6[cH]51)SCC
Title of publication	Degradation of a VX Analogue: First Organometallic Reagent To Promote Phosphonothioate Hydrolysis Through Selective P−S Bond Scission
Authors of publication	Kuo, Louis Y.; Adint, Tyler T.; Akagi, Allison E.; Zakharov, Lev
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	11
Pages of publication	2560
a	13.271 ± 0.003 Å
b	6.9263 ± 0.0016 Å
c	15.256 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1402.3 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
178600 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/11.	4071136.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071136.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071136.cif
43063	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4071136 via cif-deposit CGI script.	4071136.cif