Accuracy

Tc(Cp)(CO)3 (KITDAS) r   4932 Tc(Cp)(CO)3 (KITDAS) (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  4922 Tc(VII)N6(+) (WACSAU)C18H18N6Tc
  4923 Tc(V)N4O(-) (WACRUN) (Geo)C12H12N4OTc
  4924 Tc(V)N4O(-) (WACRUN)C12H12N4OTc
  4925 Tc(III)N4O2(-) (BEWRIE) (Geo)C4H16N4O2Tc
  4926 Tc(III)N4O2(-) (BEWRIE)C4H16N4O2Tc
  4927 Tc(V)N4O2(+) (NIPRIN) (Geo)C6H20N4O2Tc
  4928 Tc(V)N4O2(+) (NIPRIN)C6H20N4O2Tc
  4929 Methyl technetium(VII) trioxide (Geo)CH3O3Tc
  4930 Tc(Cp)(CO)3C8H5O3Tc
  4931 Tc(Cp)(CO)3 (Geo)C8H5O3Tc
  4932 Tc(Cp)(CO)3 (KITDAS) (Geo) C13H15O3Tc
  4933 Tc(Cp)(CO)3 (KITDAS)C13H15O3Tc
  4934 Pertechnetate anionO4Tc
  4935 Tc(VII)O4(-) (AMOGIS) (Geo)O4Tc
  4936 Tc(VII)O4(-) (AMOGIS)O4Tc
  4937 Pertechnetate anion (Geo)O4Tc
  4938 Technetium pentacarbonyl, anion (Geo)C5O5Tc
  4939 Technetium pentacarbonyl, anionC5O5Tc
  4940 Tc(II)(H2O)6 6AgH12O6Tc
  4941 Tc(II)(H2O)6H12O6Tc
  4942 Tc(II)(H2O)6 (Geo)H12O6Tc


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
Tc(Cp)(CO)3 (KITDAS)
 <Tc-C> <><C-Tc-C> <Tc-C(Cp)> GR=CCDC
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.90219600 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.96901998 +1   91.1569920 +1    0.0000000 +0     1     2     0
  C     2.30147400 +1  122.8847357 +1   91.3382578 +1     1     2     3
  C     1.96736137 +1   95.8822480 +1  173.3487405 +1     1     2     4
  O     1.14665908 +1  138.5680576 +1  179.4082664 +1     5     2     1
  C     2.24339423 +1   97.8474551 +1 -111.6474018 +1     1     2     5
  C     1.43585760 +1   70.3740160 +1   42.8822776 +1     4     1     2
  C     1.45040505 +1   69.5251023 +1  119.0319298 +1     4     1     8
  C     1.44926689 +1  107.7070514 +1  -63.4262879 +1     9     4     1
  C     1.47752118 +1  126.9791220 +1   35.4968662 +1     7     1     2
  C     1.47804271 +1  126.0236582 +1 -124.0482734 +1     8     4     1
  C     1.47739793 +1  127.5517150 +1  120.0664942 +1     4     1     9
  C     1.47761830 +1  125.9011588 +1 -172.2214538 +1     9     4    10
  C     1.47847841 +1  125.7304149 +1 -172.3087820 +1    10     9     4
  H     1.09866765 +1  112.7081214 +1   59.9523388 +1    11     7     1
  H     1.09891814 +1  112.6121429 +1 -121.5798255 +1    11     7    16
  H     1.10242368 +1  110.3913244 +1 -119.1139681 +1    11     7    17
  H     1.09876633 +1  112.7030441 +1   32.2624014 +1    12     8     4
  H     1.10250468 +1  110.3497684 +1 -119.2454160 +1    12     8    19
  H     1.09905532 +1  112.6563641 +1 -119.0542300 +1    12     8    20
  H     1.09890568 +1  112.7911941 +1   60.0231045 +1    13     4     1
  H     1.09874633 +1  112.7769997 +1 -122.1165369 +1    13     4    22
  H     1.10309704 +1  110.1351299 +1 -118.8916387 +1    13     4    23
  H     1.09860861 +1  112.6192266 +1  -34.1939607 +1    14     9     4
  H     1.09856631 +1  112.6490352 +1 -121.5790358 +1    14     9    25
  H     1.10246165 +1  110.4695838 +1 -119.2170293 +1    14     9    26
  H     1.09886015 +1  112.8267538 +1 -154.0089856 +1    15    10     9
  H     1.10322009 +1  110.0076845 +1 -118.8300118 +1    15    10    28
  H     1.09865791 +1  112.8935042 +1 -118.8420715 +1    15    10    29
  O     1.15112737 +1  133.7048341 +1  179.6677518 +1     2     3     1
  O     1.14662151 +1  134.8968219 +1 -179.7982802 +1     3     2     1