Watson W H, Kashyap R P
Acta Crystallographica C46 (1990) 2312-2316
Structures of two dibenzotetrathiafulvalene (DBTTF) salts:
(DBTTF)Cu(NCS)2 and a redetermination of (DBTTF)I3
Sample: Compound 1
_database_code_amcsd 0010224
19.831 9.266 14.515 90 90.03 90 C2/m
atom x y z Uiso
I1 .3922 0 .0261 .053
I2 .4143 0 .2239 .063
I3 .3704 0 -.1715 .063
I4 .5000 0 .5000 .080
I5 .3561 0 .5462 .103
C1 .3297 .5000 .0837 .039
S2 .3369 .3422 .1463 .047
C3 .3426 .4237 .2532 .044
C4 .3465 .3494 .3356 .053
C5 .3500 .4249 .4173 .061
C6 .3209 .5000 -.0099 .039
S7 .3151 .3422 -.0719 .046
C8 .3018 .4255 -.1781 .039
C9 .2914 .3494 -.2594 .050
C10 .2803 .4267 -.3392 .058
C11 .5045 .5000 .0475 .046
S12 .5108 .6579 .1087 .052
C13 .5210 .5762 .2155 .048
C14 .5282 .6525 .2971 .058
C15 .5360 .5738 .3772 .065
Sample: Compound 2
_database_code_amcsd 0010225
8.390 9.667 12.699 95.07 108.25 112.50 P-1
Cu .3472 -.4606 .5686 .058
N .5654 -.4058 .6860 .044
C .6843 -.3617 .7725 .064
S .8552 -.2935 .8938 .071
N' .1402 -.5250 .4404 .048
C' .0097 -.5644 .3602 .048
S' -.1949 -.6258 .2596 .046
C1 .9291 .0465 .6074 .023
S2 .9727 -.0762 .6894 .031
C3 .1714 .0663 .7969 .019
C4 .2725 .0366 .8876 .057
C5 .4314 .1562 .9701 .039
C6 .4940 .3039 .9464 .051
C7 .3836 .3376 .8524 .042
C8 .2232 .2118 .7763 .027
S9 .0811 .2359 .6536 .034
C10 .7682 -.0056 .5083 .025
S11 .7288 .1181 .4286 .031
C12 .5197 -.0199 .3313 .040
C13 .4030 .0135 .2343 .039
C14 .2363 -.0972 .1662 .043
C15 .1843 -.2521 .1759 .045
C16 .2974 -.2889 .2631 .028
C17 .4590 -.1678 .3454 .043
S18 .6109 -.1964 .4600 .033
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Total number of retrieved datasets: 2 View in amc, download in amc
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