Accuracy

Ru(II)(C6H6)(H2O)3(2plus) (GAWTED) r   5025 Ru(II)(C6H6)(H2O)3(2+) (GAWTED) (Geo)

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    #  Species Formula
  5015 RuC10 (BEPJIP)C10H11NRu
  5016 Ru(II)(NH3)6H18N6Ru
  5017 Ru(II)(NH3)6 (Geo)H18N6Ru
  5018 Ru(III)N6(3+) (NEFYAY) (Geo)C5H20N6Ru
  5019 Ru(III)N6(3+) (NEFYAY)C5H20N6Ru
  5020 Ru(III)(CN)6 2T2gC6N6Ru
  5021 Ru(II)N6(2+) (VIYMIZ) (Geo)C12H18N6Ru
  5022 Ru(II)N6(2+) (VIYMIZ)C12H18N6Ru
  5023 [Ru(NH3)5H2O]++ (Geo)H17N5ORu
  5024 Methyl ruthenium(III) dihydroxide (Geo)CH5O2Ru
  5025 Ru(II)(C6H6)(H2O)3(2+) (GAWTED) (Geo) C6H12O3Ru
  5026 Ru(II)(C6H6)(H2O)3(2+) (GAWTED)C6H12O3Ru
  5027 Ru(III)O3N3(2+) (GOKBIR) (Geo)C5H18N3O3Ru
  5028 Ru(III)O3N3(2+) (GOKBIR)C5H18N3O3Ru
  5029 Ru(CN)3(CO)3(-) (XIHWEQ) (Geo)C6N3O3Ru
  5030 Ru(CN)3(CO)3(-) (XIHWEQ)C6N3O3Ru
  5031 Ethylene ruthenium tetracarbonylC6H4O4Ru
  5032 Ethylene ruthenium tetracarbonyl (Geo)C6H4O4Ru
  5033 Ruthenium pentacarbonyl (Geo)C5O5Ru
  5034 Ruthenium pentacarbonylC5O5Ru
  5035 Ru(II)(H2O)6(2+) (BONPEZ) (Geo)H12O6Ru


REF: The Cambridge Structural Database: a quarter of a million crystal structures and rising. F. H. Allen, Acta Cryst. B58, 380-388, (2002)
  
 CHARGE=2 UHF PULAY PM7
Ru(II)(C6H6)(H2O)3(2+) (GAWTED)
 <Ru-O> <><O-Ru-O> <><><> <Ru-C> GR=CCDC
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.13375300 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.29015331 +1   82.3212130 +1    0.0000000 +0     1     2     0
  O     2.28027203 +1   65.2711126 +1   64.2451321 +1     1     2     3
  C     2.15130800 +1  101.9524902 +1  164.4838803 +1     1     2     4
  C     1.43004028 +1   75.1412570 +1  -94.8168651 +1     5     1     2
  C     1.39617817 +1  119.8085606 +1  -53.0053630 +1     6     5     1
  C     1.43004494 +1  120.2428239 +1   -1.4339154 +1     7     6     5
  C     1.41421274 +1  119.3667526 +1   -7.4857193 +1     8     7     6
  C     1.42181106 +1   74.7570744 +1 -126.7180847 +1     5     1     6
  H     0.99846833 +1   91.6337008 +1  142.4029491 +1     2     1     3
  H     0.96851829 +1  156.3070229 +1 -145.4482486 +1     2     1    11
  H     0.96563797 +1  147.2702925 +1   64.2986248 +1     3     1     2
  H     0.97631672 +1  103.7551189 +1  165.0437193 +1     3     1    13
  H     0.96584760 +1  146.6984490 +1   19.9826690 +1     4     1     2
  H     0.98721772 +1   97.6965515 +1  141.8108173 +1     4     1    15
  H     1.10589271 +1  136.1621169 +1 -116.3220697 +1     5     1    10
  H     1.10626141 +1  119.3511506 +1 -173.9878758 +1     6     5     7
  H     1.10743462 +1  120.4483596 +1 -173.0558710 +1     7     6     8
  H     1.10455548 +1  119.1883508 +1 -165.8368290 +1     8     7     9
  H     1.10656461 +1  119.5369534 +1 -165.6948137 +1     9     8     7
  H     1.10682550 +1  119.4052078 +1 -132.8184784 +1    10     5     1