1472 Acetylide-octa-silver hexanitrate (SOVNEW01)
(Previous) Tetramethylammonium catena-((mu-4-bromo)-bis(mu-2-bromo)-di-silver(i)) (FAGGOJ)
(Back) Elements:
N 3
O 9
Ag 4
C 1
(Z = 2)
(Periodic Table)
(Next) Cadmium (Cd) (ICSD 619641) hcp
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 7.94 7.93 7.94 106.05 106.05 106.05 426.37 4.903 -1581.4 calc'd using PM7
PM7: 7.26 17.70 16.13 71.67 98.38 98.94 1934.05 1.081 49.8 calc'd using PM7
PM6: 15.95 16.68 18.04 105.56 61.74 116.45 3774.77 0.554 -770.3 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
Acetylide-octa-silver hexanitrate (SOVNEW01)
N 0.38800805 +1 0.19638045 +1 -0.15553711 +1
O 1.30230916 +1 0.74165300 +1 -0.86336589 +1
O -0.15515666 +1 0.84262827 +1 0.73674991 +1
O 0.10819965 +1 -1.00522202 +1 -0.40241280 +1
N 3.13667270 +1 3.04041048 +1 -2.42238814 +1
O 3.72956446 +1 3.25630666 +1 -1.34884886 +1
O 2.08303593 +1 2.34814341 +1 -2.44933581 +1
O 3.60508597 +1 3.49388981 +1 -3.50495784 +1
N 0.49121592 +1 -3.08104220 +1 -2.89425775 +1
O 0.42704006 +1 -4.19406865 +1 -2.29346490 +1
O 1.61813985 +1 -2.57369090 +1 -3.10530571 +1
O -0.62862010 +1 -2.57054624 +1 -3.22432797 +1
N 0.03227296 +1 4.40777779 +1 -4.17244229 +1
O -1.06626185 +1 4.00647507 +1 -4.62256082 +1
O 1.06841756 +1 3.72323872 +1 -4.18390573 +1
O 0.06908099 +1 5.55858713 +1 -3.61922262 +1
N -1.49537895 +1 1.18974435 +1 -2.63175690 +1
O -1.60199734 +1 0.32963678 +1 -3.56386938 +1
O -1.30413641 +1 2.39647340 +1 -2.91486729 +1
O -1.63084421 +1 0.83978561 +1 -1.43475144 +1
N 1.06010780 +1 0.24700906 +1 -3.43278270 +1
O 0.58066751 +1 1.24567685 +1 -4.06983896 +1
O 0.40037563 +1 -0.50846335 +1 -2.71332776 +1
O 2.31543572 +1 0.04954186 +1 -3.53833146 +1
Ag -14.62574870 +1 1.76201858 +1 -6.31345454 +1
Ag -14.47835689 +1 -1.62010512 +1 -6.43016233 +1
Ag -1.91524520 +1 -1.22041441 +1 -1.95281710 +1
Ag -1.76848876 +1 -4.23668036 +1 -2.41503868 +1
Ag -1.63457755 +1 -7.19930625 +1 10.38986288 +1
Ag -14.09004546 +1 -4.36320257 +1 5.37659085 +1
Ag -14.35121022 +1 -0.71138602 +1 5.63951679 +1
C -5.72183613 +1 -1.71058353 +1 2.58449447 +1
Ag -1.10502397 +1 -3.73899985 +1 10.11511968 +1
C -6.46885124 +1 -2.57390394 +1 2.83507143 +1
Tv -0.41089733 +1 7.09749129 +1 1.49323581 +1
Tv 16.80096743 +1 -2.84971501 +1 4.78049992 +1
Tv 0.08964910 +1 -5.58280680 +1 15.12987835 +1
Optimized PM6 data set:
PM6 MERS=(1,1,1) GNORM=4
Acetylide-octa-silver hexanitrate (SOVNEW01)
N -0.50283986 +1 -0.28095557 +1 -0.16455633 +1
O -0.15833583 +1 0.65929655 +1 0.62991260 +1
O 0.26475573 +1 3.78001793 +1 1.02861573 +1
O 0.26325133 +1 -1.03130172 +1 -0.62735526 +1
N 1.79746451 +1 0.41373706 +1 -1.92403810 +1
O 2.95602163 +1 0.35765420 +1 -1.59835664 +1
O 1.06394321 +1 1.15903942 +1 -1.16154639 +1
O 1.27104423 +1 -0.11570144 +1 -2.87470326 +1
N -0.58865480 +1 -2.24130243 +1 -2.70531928 +1
O -1.38196940 +1 -1.96901896 +1 -1.71820533 +1
O -0.45602462 +1 -1.53822247 +1 -3.62443887 +1
O -2.39888408 +1 -0.49261271 +1 -3.79125220 +1
N 0.28895892 +1 2.60765242 +1 -3.07877284 +1
O -0.91824968 +1 2.63980230 +1 -3.36809463 +1
O 1.14079844 +1 1.97724087 +1 -3.58708062 +1
O 0.54474618 +1 3.25751029 +1 -1.94394128 +1
N -2.28878679 +1 1.73602002 +1 -1.35435350 +1
O -2.43555712 +1 1.26830741 +1 -2.56153265 +1
O -1.13435780 +1 1.96367401 +1 -0.99123050 +1
O -3.24736424 +1 2.08121761 +1 -0.76332159 +1
N -0.45766931 +1 0.45552272 +1 -3.06496695 +1
O -0.54831689 +1 0.62190547 +1 -4.17282467 +1
O -1.81980904 +1 -0.24346294 +1 -0.34475096 +1
O -0.71289579 +1 0.08733030 +1 -2.06204734 +1
Ag -13.51454291 +1 4.30835365 +1 0.79709041 +1
Ag -13.72636200 +1 -4.10168865 +1 -6.05419181 +1
Ag -3.81143278 +1 -0.75155574 +1 0.87702972 +1
Ag -2.34721735 +1 -3.94690601 +1 -1.59671644 +1
Ag -6.15020044 +1 -10.12789422 +1 5.93916749 +1
Ag -16.20352987 +1 -8.48934232 +1 7.18751132 +1
Ag -4.59820607 +1 -0.71993308 +1 -3.49609983 +1
C -2.38272272 +1 -1.04561303 +1 -1.40563078 +1
Ag -4.72916520 +1 0.45101058 +1 11.21927141 +1
C -2.49392866 +1 -0.22045211 +1 -2.63813881 +1
Tv -0.67786189 +1 14.21827481 +1 7.20285813 +1
Tv 15.02979752 +1 -7.17575259 +1 -0.87677862 +1
Tv -4.11142076 +1 0.49141300 +1 17.55669772 +1