Crystallography Open Database

Information card for entry 4330885

Preview

Coordinates	4330885.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(NEt4)2[MoO(S2C6H3CONH-t-Bu)2]
Formula	C38 H66 Mo N4 O3 S4
Calculated formula	C38 H66 Mo N4 O3 S4
SMILES	[Mo]12(Sc3c(S1)cccc3C(=O)NC(C)(C)C)(Sc1c(cccc1S2)C(=O)NC(C)(C)C)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
Title of publication	Selective and Effective Stabilization of MoVI=O Bonds by NH...S Hydrogen Bonds via Trans Influence
Authors of publication	Taka-aki Okamura; Miki Tatsumi; Yui Omi; Hitoshi Yamamoto; Kiyotaka Onitsuka
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	11688 - 11697
a	8.8717 ± 0.0017 Å
b	16.213 ± 0.004 Å
c	30.046 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4321.7 ± 1.5 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
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	0.0757
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1661
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179411 (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 4/33/08.	4330885.cif
80344	2013-04-07	cif/ Adding structures of 4330885 via cif-deposit CGI script.	4330885.cif