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1 entry selected.
CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
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CC=82467 Help
TitleThe structure and ab initio studies of thiourea dioxide.
AuthorsSong, J.S.;Kim, E.H.;Kang, S.K.;Yun, S.S.;Suh, I.-H.;Choi, S.-S.;Lee, S.;Jensen, W.P.
ReferenceBulletin of the Korean Chemical Society (1996) 17, 201-205
Link XRef SCOPUS Google
CompoundC1 H4 N2 O2 S1 - Thiourea dioxide [ABX2Y2] [oP40] [d2 c2] []
Cell10.669(2), 10.119(2), 3.9151(5), 90., 90., 90.
PNMA (62) V=422.67
RemarksR=0.038000 :
The coordinates are those given in the paper but the atomic distances do not agree with those calculated during testing.The coordinates are probably correct.

Atom (site) Oxid. x, y, z, B, Occupancy
S1(4c)4
O1(8d)-2
N1(8d)-3
C1(4c)2
H1(8d)1
H2(8d)1
0.450.750.6301
0.400.870.4901
0.660.630.3901.
0.610.750.3901
0.620.560.370.041
0.730.620.250.041
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
S1(4c)4
O1(8d)-2
N1(8d)-3
C1(4c)2
H1(8d)1
H2(8d)1
0.010.030.0300.000
0.020.020.060.000.00-.00
0.020.010.060.000.010.00
0.010.040.020-.000
000000
000000

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