Accuracy
mg(ii)cbro2 (emgbre10) r
4164 Mg(II)CBrO2 (EMGBRE10) (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)
PM7
Mg(II)CBrO2 (EMGBRE10)
<Mg-O> <><O-Mg-O> <Mg-Br><><> <Mg-C> GR=CCDC
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.02656400 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.18372056 +1 101.2430100 +1 0.0000000 +0 1 2 0
Br 2.47646200 +1 108.2039689 +1 -101.9071115 +1 1 2 3
C 2.14749300 +1 99.4353863 +1 -146.5178316 +1 1 2 4
C 2.33696147 +1 105.6845143 +1 134.4221921 +1 2 1 3
C 1.42262505 +1 118.1011631 +1 170.7984541 +1 2 1 6
C 1.51656207 +1 111.4642211 +1 74.1910725 +1 7 2 1
C 1.42864112 +1 114.1242801 +1 -79.5741133 +1 3 1 2
C 1.52121829 +1 110.2522080 +1 159.5031197 +1 9 3 1
C 1.43030142 +1 108.8637906 +1 -130.8664707 +1 3 1 9
H 1.08301135 +1 103.9354878 +1 26.5939313 +1 5 1 2
H 1.07958712 +1 106.7690653 +1 -116.5024877 +1 5 1 12
H 2.16164446 +1 136.2855801 +1 -126.4356639 +1 5 1 13
H 1.76338691 +1 66.2783325 +1 40.1322456 +1 14 5 1
H 1.76514951 +1 66.1479541 +1 -66.5367547 +1 14 5 15
H 2.20408437 +1 53.3829095 +1 -84.0002627 +1 6 2 1
H 1.80189109 +1 65.5048306 +1 -72.6818424 +1 17 6 2
H 1.11457710 +1 101.6341843 +1 -120.2511389 +1 7 2 8
H 1.10433027 +1 108.1650491 +1 -115.0237118 +1 7 2 19
H 1.11024731 +1 102.0798392 +1 -118.9131357 +1 9 3 10
H 1.10571422 +1 110.3090337 +1 -116.2321958 +1 9 3 21
H 1.09735993 +1 110.9276218 +1 -163.3599339 +1 10 9 3
H 1.09606625 +1 112.2449752 +1 -119.7256987 +1 10 9 23
H 1.09699673 +1 111.4204701 +1 -120.4984460 +1 10 9 24
H 2.19281386 +1 99.2523836 +1 31.6961809 +1 11 3 1
H 1.10282740 +1 108.6055240 +1 150.5795345 +1 11 3 26
H 1.76242491 +1 65.4901864 +1 155.0335031 +1 26 11 3
H 1.76958146 +1 60.0043694 +1 -75.3078175 +1 28 26 11
H 1.09537145 +1 100.1471813 +1 -144.8097433 +1 6 2 17
H 1.10563816 +1 83.5046818 +1 -105.6980632 +1 6 2 30
H 1.09687942 +1 144.8294256 +1 -109.4757916 +1 6 2 31
H 1.09701293 +1 111.1359883 +1 179.9641087 +1 8 7 2
H 1.10270980 +1 111.4483695 +1 118.9670007 +1 8 7 33
H 1.09514501 +1 112.2717075 +1 120.5293734 +1 8 7 34
H 1.11324819 +1 100.9457371 +1 115.0115642 +1 11 3 27
C 1.09779746 +1 36.5343160 +1 36.9982570 +1 16 14 5
C 1.09827350 +1 36.2583815 +1 39.4784712 +1 29 28 26
C 1.10739202 +1 39.3093281 +1 30.6541746 +1 17 6 18