Crystallography Open Database

Information card for entry 4330886

Preview

Coordinates	4330886.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2-(t-BuCOS)2-3-t-BuNHCOC6H3
Formula	C21 H31 N O3 S2
Calculated formula	C21 H31 N O3 S2
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	11.384 ± 0.018 Å
b	10.493 ± 0.015 Å
c	19.37 ± 0.02 Å
α	90°
β	93.75 ± 0.05°
γ	90°
Cell volume	2309 ± 5 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0651
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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.	4330886.cif
80345	2013-04-07	cif/ Adding structures of 4330886 via cif-deposit CGI script.	4330886.cif