Accuracy
Cu(II)N3Br2 (BAZNCU) r
4333 Cu(II)N3Br2 (BAZNCU) (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)
UHF PULAY PM7
Cu(II)N3Br2 (BAZNCU)
<Cu-Br><><Br-Cu-Br> <Cu-N><N-Cu-Br><> <Cu-N'> GR=CCDC
Br 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cu 2.44419600 +1 0.0000000 +0 0.0000000 +0 1 0 0
Br 2.71891409 +1 93.2823850 +1 0.0000000 +0 2 1 0
N 2.04708100 +1 166.2472800 +1 -130.6361347 +1 2 1 3
N 2.23135000 +1 106.6285880 +1 -134.0177568 +1 2 1 4
N 2.08950558 +1 86.5317386 +1 80.0055502 +1 2 1 5
C 1.49125631 +1 112.2603480 +1 -140.5737262 +1 4 2 1
C 1.47847874 +1 101.4188082 +1 -160.7748144 +1 5 2 1
C 1.48162175 +1 109.6151147 +1 -119.8892265 +1 5 2 8
C 1.48375988 +1 106.1121646 +1 -78.3253165 +1 6 2 1
C 1.48348136 +1 109.2867026 +1 -122.5176968 +1 6 2 10
C 1.49145626 +1 101.1373683 +1 119.8021022 +1 4 2 7
H 1.02360353 +1 112.5016642 +1 116.5480753 +1 4 2 12
H 1.02009951 +1 109.7466026 +1 -122.1161430 +1 5 2 9
H 1.02824674 +1 107.4450317 +1 -120.2548381 +1 6 2 11
H 1.10873381 +1 111.0357164 +1 100.2198350 +1 7 4 2
H 1.10823054 +1 111.4821771 +1 117.9650028 +1 7 4 16
H 1.11191211 +1 108.0140462 +1 71.6577045 +1 8 5 2
H 1.10900082 +1 113.5444561 +1 118.1418323 +1 8 5 18
H 1.11053203 +1 111.7572544 +1 -140.6659855 +1 9 5 2
H 1.10770503 +1 111.6424595 +1 -118.2414654 +1 9 5 20
H 1.12085148 +1 106.9156158 +1 68.1843422 +1 10 6 2
H 1.10709571 +1 113.0862612 +1 117.6182220 +1 10 6 22
H 1.10948362 +1 112.0776625 +1 -136.5560217 +1 11 6 2
H 1.10771629 +1 111.5873954 +1 -118.5649694 +1 11 6 24
H 1.11605770 +1 106.9602273 +1 66.1775635 +1 12 4 2
H 1.10687583 +1 113.2121524 +1 117.7453202 +1 12 4 26