Time stamp: Thu Mar 11 08:55:57 2021
Cesium hexafluoro-2,2,2-trifluoroethoxy-tungsten(vi) acetonitrile solvate (JONCAQ)
2118 Cesium hexafluoro-2,2,2-trifluoroethoxy-tungsten(vi) acetonitrile solvate (JONCAQ)
(Previous) Tricarbonyl-(h5-(2-(trimethylammonio)ethyl)cyclopentadienyl)-iodo-tungsten(ii) iodide (LIMZIR)
(Back) Elements:
W 1
F 9
O 1
C 4
H 5
Cs 1
N 1
(Z = 2)
(Periodic Table)
(Next) Barium tungstate (BaWO4) (ICSD 23702)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 5.31 15.19 7.27 86.31 85.53 94.95 580.45 3.266 -618.3 calc'd using PM7
PM7: 6.40 16.24 7.84 79.17 92.22 96.62 795.31 2.384 -716.2 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 5.68 20.84 6.87 101.86 91.01 102.43 776.26 2.442 -762.7 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 13:40:37 |
Feb 23 2021 @ 09:14:58
ARC file |
Feb 28 2021 @ 21:02:06 |
For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/
Optimized PM7 data set:
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium hexafluoro-2,2,2-trifluoroethoxy-tungsten(vi) acetonitrile solvate (JONCA)
W 0.62847907 +1 0.2399410 +1 0.3808380 +1
F 0.88236628 +1 -1.3802579 +1 -0.5555180 +1
F 0.23311948 +1 2.0829762 +1 0.1133082 +1
F -1.11745658 +1 -0.2849051 +1 0.7867923 +1
F 0.49911336 +1 1.0494196 +1 2.0844025 +1
F 1.27861921 +1 -1.0279478 +1 1.6120657 +1
F -0.09026333 +1 0.4674583 +1 -1.3592246 +1
F 5.40998999 +1 2.3015191 +1 -0.7869299 +1
F 4.99885059 +1 1.2196460 +1 0.9774752 +1
F 4.86928205 +1 0.2625494 +1 -0.8973708 +1
O 2.42088673 +1 0.6415554 +1 0.0622074 +1
C 3.08566245 +1 1.7993912 +1 -0.3720764 +1
H 2.84466749 +1 2.6489360 +1 0.3050183 +1
H 2.78186932 +1 2.0105862 +1 -1.4221205 +1
C 4.57826487 +1 1.3983465 +1 -0.2727320 +1
W -4.64660014 +1 -2.5915858 +1 -2.0277673 +1
F -4.91901278 +1 -0.9733618 +1 -1.0939908 +1
F -4.25967480 +1 -4.4349908 +1 -1.7442298 +1
F -2.90133930 +1 -2.0597557 +1 -2.4261126 +1
F -4.50233178 +1 -3.4119065 +1 -3.7236884 +1
F -5.29522437 +1 -1.3334194 +1 -3.2686553 +1
F -3.92122719 +1 -2.8089623 +1 -0.2878978 +1
F -9.43148619 +1 -4.6425049 +1 -0.8489010 +1
F -9.03169638 +1 -3.5526730 +1 -2.6110066 +1
F -8.87564416 +1 -2.6074131 +1 -0.7324625 +1
O -6.43884529 +1 -2.9939851 +1 -1.7060054 +1
C -7.10818099 +1 -4.1537116 +1 -1.2856289 +1
H -6.87729483 +1 -4.9937740 +1 -1.9776054 +1
H -6.79915595 +1 -4.3836420 +1 -0.2408867 +1
C -8.59921692 +1 -3.7416653 +1 -1.3662372 +1
Cs -1.24548422 +1 -4.3601429 +1 1.4250943 +1
Cs -4.26925407 +1 -0.4581751 +1 2.5908047 +1
N 1.85782803 +1 -4.4789838 +1 1.4961946 +1
C 2.71554756 +1 -3.8031995 +1 1.1061281 +1
C 3.78067157 +1 -2.9773705 +1 0.6235587 +1
H 3.51874709 +1 -2.4786312 +1 -0.3354486 +1
H 4.71181672 +1 -3.5473943 +1 0.4454069 +1
H 4.02847468 +1 -2.1576080 +1 1.3307782 +1
N -5.87536236 +1 2.1081221 +1 -3.1101660 +1
C -6.74031080 +1 1.4360190 +1 -2.7287890 +1
C -7.81491443 +1 0.6144700 +1 -2.2604248 +1
H -7.57076925 +1 0.1201183 +1 -1.2953435 +1
H -8.75021390 +1 1.1841443 +1 -2.1030006 +1
H -8.05019106 +1 -0.2085094 +1 -2.9690189 +1
Tv 1.50314656 +1 2.4782738 +1 -5.7106723 +1
Tv 15.16372794 +1 -0.7626894 +1 5.7603358 +1
Tv 0.59051036 +1 6.9783062 +1 3.5237279 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Cesium hexafluoro-2,2,2-trifluoroethoxy-tungsten(vi) acetonitrile solvate (JONCAQ) (PM6-D3H4)
W 0.23509653 +1 0.1491608 +1 1.1665067 +1
F 1.19261724 +1 -0.1675222 +1 2.7903687 +1
F -0.10032562 +1 1.6846716 +1 0.0695812 +1
F -1.68137989 +1 0.2086459 +1 0.8920873 +1
F 0.02160746 +1 1.6465881 +1 2.3110883 +1
F -0.12284442 +1 -1.6201115 +1 1.7772661 +1
F -0.12388048 +1 -0.9806742 +1 -0.3466594 +1
F 5.11514918 +1 1.3227262 +1 0.7660540 +1
F 4.30203333 +1 -0.4410373 +1 1.5790938 +1
F 5.30919001 +1 -0.4820108 +1 -0.2822375 +1
O 2.00715774 +1 0.2731853 +1 0.5020201 +1
C 3.08915467 +1 0.4873681 +1 -0.3415291 +1
H 3.04561977 +1 1.5514845 +1 -0.7081821 +1
H 3.00007986 +1 -0.2275212 +1 -1.2038150 +1
C 4.41136596 +1 0.2311093 +1 0.4258627 +1
W -4.29655663 +1 -2.5228386 +1 -2.7940849 +1
F -5.25089020 +1 -2.2071023 +1 -4.4203267 +1
F -3.95997059 +1 -4.0580819 +1 -1.6966864 +1
F -2.38066339 +1 -2.5801290 +1 -2.5146833 +1
F -4.08328944 +1 -4.0236423 +1 -3.9344185 +1
F -3.94006936 +1 -0.7531945 +1 -3.4036823 +1
F -3.94001572 +1 -1.3959952 +1 -1.2782247 +1
F -9.18349873 +1 -3.7032780 +1 -2.3930238 +1
F -8.36754713 +1 -1.9455049 +1 -3.2173039 +1
F -9.37053901 +1 -1.8918731 +1 -1.3545629 +1
O -6.07126482 +1 -2.6479087 +1 -2.1356322 +1
C -7.15352880 +1 -2.8680495 +1 -1.2939657 +1
H -7.10768325 +1 -3.9336698 +1 -0.9322333 +1
H -7.06652565 +1 -2.1568832 +1 -0.4283199 +1
C -8.47629151 +1 -2.6114484 +1 -2.0604533 +1
Cs -2.16574680 +1 -3.0328419 +1 0.3263852 +1
Cs -1.68942619 +1 -0.1544291 +1 3.6705603 +1
N 3.33669703 +1 -4.2129344 +1 2.4237703 +1
C 3.24514449 +1 -3.6212346 +1 1.4320323 +1
C 3.14701276 +1 -2.9111857 +1 0.1854939 +1
H 2.62233873 +1 -3.5247079 +1 -0.5981904 +1
H 4.16448482 +1 -2.6682539 +1 -0.2117183 +1
H 2.54312878 +1 -1.9746991 +1 0.3250717 +1
N -7.39124822 +1 1.8352915 +1 -4.0460629 +1
C -7.30210066 +1 1.2419636 +1 -3.0550723 +1
C -7.20626329 +1 0.5308133 +1 -1.8089564 +1
H -6.66177097 +1 1.1349320 +1 -1.0314153 +1
H -8.22428048 +1 0.3069329 +1 -1.4017331 +1
H -6.62157384 +1 -0.4168880 +1 -1.9535466 +1
Tv -0.20696602 +1 0.8067785 +1 -5.6200225 +1
Tv 19.64657583 +1 -6.3140825 +1 2.9055168 +1
Tv 0.51837785 +1 6.7700024 +1 1.0755832 +1