Accuracy
Tc(V)N4O(-) (WACRUN) r
4923 Tc(V)N4O(-) (WACRUN) (Geo)
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REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
CHARGE=-1 UHF RELSCF=10 PULAY PM7
Tc(V)N4O(-) (WACRUN)
<Tc-O> <Tc-N> <O-Tc-N> GR=CCDC
Tc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.66788100 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.98727400 +1 109.2585290 +1 0.0000000 +0 1 2 0
N 1.98390401 +1 102.1316660 +1 -86.2027911 +1 1 2 3
N 1.99658324 +1 98.9568642 +1 178.8360499 +1 1 2 4
N 1.93329116 +1 123.6369462 +1 86.8470113 +1 1 2 5
C 1.38347719 +1 113.5366371 +1 -92.7924862 +1 3 1 2
C 1.38708666 +1 125.7340433 +1 175.5744970 +1 7 3 1
C 1.40702915 +1 119.8986867 +1 179.9630468 +1 8 7 3
C 1.38079497 +1 120.6048162 +1 0.2815926 +1 9 8 7
C 1.40666707 +1 120.6839553 +1 -0.3957353 +1 10 9 8
C 1.38455510 +1 113.2345481 +1 99.3384087 +1 4 1 2
C 1.37624474 +1 113.2461548 +1 114.4485091 +1 5 1 2
C 1.39131902 +1 126.5852421 +1 -173.3576668 +1 13 5 1
C 1.40429858 +1 119.8397897 +1 -176.4544110 +1 14 13 5
C 1.38183384 +1 120.9234520 +1 -0.1564241 +1 15 14 13
C 1.40806252 +1 120.4855713 +1 -0.5298415 +1 16 15 14
C 1.45113103 +1 114.3397190 +1 -177.6754513 +1 13 5 14
H 1.00816844 +1 129.0879439 +1 172.4143347 +1 3 1 7
H 1.01127795 +1 127.7778028 +1 -157.6470711 +1 4 1 12
H 1.01068356 +1 127.3649326 +1 -159.5839758 +1 5 1 13
H 1.01390610 +1 129.2936399 +1 91.6242274 +1 6 1 2
H 1.08081318 +1 120.4784514 +1 179.6570321 +1 8 7 9
H 1.08311775 +1 118.9896946 +1 179.7631347 +1 9 8 10
H 1.08335929 +1 120.3566642 +1 -179.9855396 +1 10 9 11
H 1.08067232 +1 119.5886914 +1 179.8819655 +1 11 10 9
H 1.08029794 +1 120.3470111 +1 179.7996762 +1 14 13 15
H 1.08435181 +1 118.9219572 +1 179.9672210 +1 15 14 16
H 1.08230316 +1 120.4605779 +1 -179.7660031 +1 16 15 17
H 1.08155684 +1 119.5499288 +1 -179.5342242 +1 17 16 15