1664 Me3AsI2 (ZODJOR)
(Previous) bis(mu-2-Isopropylthio-S,S)-tetraiodo-di-gallium (DIGZAU)
(Back) Elements:
I 2
As 1
C 3
H 9
(Z = 2)
(Periodic Table)
(Next) 1,4-Diselenane bis(iodine) (DSEIOD)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 7.13 9.36 7.14 90.00 59.94 90.00 412.20 3.012 86.8 calc'd using PM7
PM7: 7.53 10.86 7.45 82.89 60.38 83.35 524.55 2.367 -13.4 calc'd using PM7
PM6: 7.80 9.09 7.78 88.98 60.03 89.22 477.33 2.601 -21.3 calc'd using PM6
X-Ray PM7 PM6
For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/
Optimized PM7 data set:
MERS=(1,1,1) GNORM=4
I 0.23841564 +1 -0.14239399 +1 0.03554980 +1
As -1.69226600 +1 1.31619534 +1 0.00467732 +1
C -1.20752875 +1 2.90981749 +1 0.88635494 +1
H -0.90296346 +1 2.76364636 +1 1.94594810 +1
H -2.05076485 +1 3.64018634 +1 0.92011427 +1
H -0.37076515 +1 3.45202704 +1 0.39168378 +1
C -2.13120029 +1 1.65032850 +1 -1.79329486 +1
H -1.32494489 +1 2.15347569 +1 -2.37155478 +1
H -2.39595833 +1 0.73935702 +1 -2.37447511 +1
H -3.02188547 +1 2.31705283 +1 -1.88802330 +1
C -3.09969864 +1 0.43572907 +1 0.88386788 +1
H -2.88310693 +1 0.16802146 +1 1.94144907 +1
H -3.41828999 +1 -0.51248038 +1 0.39474280 +1
H -4.02578181 +1 1.06003737 +1 0.91858216 +1
I 3.51025378 +1 -2.69354353 +1 0.00477709 +1
I -3.66307521 +1 -2.08874724 +1 -2.22317467 +1
I 1.83992443 +1 -5.93892201 +1 -2.08878542 +1
As -0.06789829 +1 -4.45055563 +1 -2.06479535 +1
C 0.40860751 +1 -2.85376554 +1 -2.94179459 +1
H 1.24817624 +1 -2.30639693 +1 -2.45834932 +1
H -0.44442645 +1 -2.13598278 +1 -2.98250624 +1
H 0.71053895 +1 -2.99505812 +1 -4.00352792 +1
C -1.46270825 +1 -5.34110989 +1 -2.94962603 +1
H -1.22613441 +1 -5.64333759 +1 -3.99393021 +1
H -1.80432817 +1 -6.26821704 +1 -2.43653393 +1
H -2.37950786 +1 -4.71112564 +1 -3.03755092 +1
C -0.52899742 +1 -4.09593282 +1 -0.27108352 +1
H 0.27918784 +1 -3.60677882 +1 0.31562717 +1
H -0.82065899 +1 -5.00221607 +1 0.30480697 +1
H -1.41185866 +1 -3.41700228 +1 -0.20236926 +1
Tv 5.26106372 +1 5.38354388 +1 -0.06316707 +1
Tv 8.59703335 +1 -6.64270967 +1 0.03369182 +1
Tv 2.94902703 +1 2.34169947 +1 6.42819954 +1
Optimized PM6 data set:
MERS=(1,1,1) GNORM=4 PM6
I 0.41308938 +1 -0.15672935 +1 0.07830248 +1
As -1.64232167 +1 1.28284614 +1 0.01472969 +1
C -1.18073947 +1 2.89855704 +1 0.91422039 +1
H -0.82964260 +1 2.68891178 +1 1.94651570 +1
H -1.98704258 +1 3.64046646 +1 1.02538844 +1
H -0.36173382 +1 3.42560335 +1 0.38688392 +1
C -2.11010195 +1 1.62737718 +1 -1.80113672 +1
H -1.27919988 +1 2.11244184 +1 -2.34458750 +1
H -2.35650475 +1 0.68988498 +1 -2.33594754 +1
H -2.98355442 +1 2.28638815 +1 -1.95193792 +1
C -3.05734088 +1 0.37940968 +1 0.91884636 +1
H -2.74718660 +1 0.06141072 +1 1.93069813 +1
H -3.37103341 +1 -0.52861097 +1 0.36841524 +1
H -3.97946585 +1 0.96657562 +1 1.06853051 +1
I 2.71022544 +1 -1.68795639 +1 0.17844204 +1
I -3.26992345 +1 -2.25672421 +1 -2.16087791 +1
I 1.88704439 +1 -5.91350120 +1 -2.04062835 +1
As -0.13645880 +1 -4.42471266 +1 -2.07183114 +1
C 0.34232406 +1 -2.81554234 +1 -2.97421062 +1
H 1.17909722 +1 -2.30791994 +1 -2.45702280 +1
H -0.45105868 +1 -2.05590467 +1 -3.06039213 +1
H 0.66948498 +1 -3.02220600 +1 -4.01055157 +1
C -1.53824081 +1 -5.33572262 +1 -2.98611077 +1
H -1.20782284 +1 -5.66286974 +1 -3.99029077 +1
H -1.86059294 +1 -6.23492190 +1 -2.43087546 +1
H -2.45800071 +1 -4.75233318 +1 -3.16313347 +1
C -0.61340579 +1 -4.05905288 +1 -0.26310738 +1
H 0.23465430 +1 -3.60189865 +1 0.28326896 +1
H -0.89169285 +1 -4.98632965 +1 0.27450513 +1
H -1.45848177 +1 -3.36696283 +1 -0.11865462 +1
Tv 4.58045438 +1 6.30841036 +1 -0.02727675 +1
Tv 7.42151320 +1 -5.23549748 +1 0.20175575 +1
Tv 2.24566693 +1 3.20317640 +1 6.72693810 +1