C4H9NOS-1

tert-butylthionitrite, (CH₃)₃C–SNO

Experimental / molecular properties:

property	short	long	long	long
Date	24Feb12	01Mar12	15Feb13
useable	y	n	n
NtoP [mm]	250	500	500
P [mbar]	2.83*10-5	3.7*10-5	*10-5
Tsample [K]	274.82	276.90	272.75
Tnozzle [K]	273.48	274.65	278.55
EmissionBG [μA]	1.0	0.85	1.08
Emissionsample [μA]
Exposure [s]	10	10	7
Comment		shadows	too light

IR:

not available yet

NMR:

not available yet

Structure:

Experimental (GED)

r_e structure <bib id="CannevaCEJ2015" />.

Most stable anti conformer (79(8) % @ 277K):
<jmol>

<jmolApplet>
 <inlineContents>

16 Anti O -2.732946097814 -0.141112835416 0.000000000000 N -1.588549164540 -0.485293988590 0.000000000000 S -0.443642695970 0.864622665781 0.000000000000 C 1.094159127663 -0.123821196570 0.000000000000 C 1.115940301719 -1.027064610781 -1.221922977630 C 2.168570707288 0.953719621593 0.000000000000 C 1.115940301719 -1.027064610781 1.221922977630 H 2.069101344251 -1.585525500113 -1.222942141852 H 1.044285322017 -0.420165364556 -2.139020938611 H 0.276105881904 -1.737855724012 -1.180951120492 H 3.151927107724 0.451807453350 0.000000000000 H 2.082722369826 1.582628391850 0.901553444721 H 2.082722369826 1.582628391850 -0.901553444721 H 2.069101344251 -1.585525500113 1.222942141852 H 0.276105881904 -1.737855724012 1.180951120492 H 1.044285322017 -0.420165364556 2.139020938611

 </inlineContents>
</jmolApplet>

</jmol>

Syn conformer (21(8) % @ 277K):

<jmol>

<jmolApplet>
 <inlineContents>

16 Syn O 1.997343040375 0.935999445240 0.000000000000 N 1.976043501562 -0.265580801235 0.000000000000 S 0.411636918060 -1.037310089653 0.000000000000 C -0.894267408788 0.242565831680 0.000000000000 C -0.951350789054 0.925789685655 -1.357819565183 C -2.153047346125 -0.615778958671 0.000000000000 C -0.951350789054 0.925789685655 1.357819565183 H -1.794817722517 1.639169276452 -1.342662854227 H -1.124510772805 0.175251921221 -2.145843269310 H -0.018351220031 1.471953917315 -1.557822908175 H -3.022184941724 0.065646405201 0.000000000000 H -2.188641557322 -1.249259166343 0.901791023361 H -2.188641557322 -1.249259166343 -0.901791023361 H -1.794817722517 1.639169276452 1.342662854227 H -0.018351220031 1.471953917315 1.557822908175 H -1.124510772805 0.175251921221 2.145843269310

 </inlineContents>
</jmolApplet>

</jmol>

Experimental (X-Ray):

not available yet

Prepared by

Mauricio/Antonella: <bib id="CannevaCEJ2015" />