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Fentin acetate |
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ID: API-42772 CAS:900-95-8 Supplier:APIchem SMILES:[Sn](OC(=O)C)(c1ccccc1)(c1ccccc1)c1ccccc1 ChemMol.com FORMULA: C20H18O2Sn
MASS: 409.0567
EXACT MASS: 410.0328738
INTERATOMIC DISTANCES
Sn 1 O 2 O 3 C 4 C 5 C 6
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Sn 1 0.0000
O 2 1.0000 0.0000
O 3 2.4953 1.7320 0.0000
C 4 1.0000 1.4142 3.1433 0.0000
C 5 1.0000 1.4142 2.1384 2.0000 0.0000
C 6 1.0000 2.0000 3.3842 1.4142 1.4142 0.0000
C 7 1.7320 2.6457 4.2266 1.5060 2.3942 1.0000
C 8 1.7321 2.3942 2.9844 2.6458 1.0001 1.5060
C 9 1.7320 1.5060 3.0898 1.0000 2.6457 2.3942
C 10 1.7320 2.6457 3.6426 2.3942 1.5060 1.0000
C 11 1.7320 1.5060 1.2593 2.6457 1.0000 2.3942
C 12 1.7321 2.3942 4.1070 1.0001 2.6458 1.5060
C 13 2.6457 2.5036 4.0249 1.7320 3.6055 3.1196
C 14 2.6458 3.1197 3.2021 3.6056 1.7321 2.5036
C 15 2.6457 3.6055 5.1079 2.5036 3.1196 1.7320
C 16 2.6458 3.1197 4.8499 1.7321 3.6056 2.5036
C 17 2.6457 2.5036 1.7124 3.6055 1.7320 3.1196
C 18 2.6457 3.6055 4.6363 3.1196 2.5036 1.7320
C 19 1.9696 1.0000 1.0000 2.3587 2.0483 2.9595
C 20 3.0000 3.1623 4.8153 2.0000 4.0000 3.1623
C 21 3.0000 3.1623 2.6955 4.0000 2.0000 3.1623
C 22 3.0000 4.0000 5.2826 3.1623 3.1623 2.0000
C 23 2.7224 1.7320 1.7321 2.7946 3.0021 3.7179
H 24 1.8397 2.6009 4.2853 1.2564 2.6815 1.4158
H 25 1.8397 2.6815 3.5190 2.6009 1.4158 1.2564
H 26 1.8396 1.2564 2.6151 1.4157 2.6008 2.6814
H 27 1.8397 2.6009 3.3042 2.6815 1.2564 1.4158
H 28 1.8396 1.2564 0.7235 2.6008 1.4157 2.6814
H 29 1.8397 2.6815 4.3242 1.4158 2.6009 1.2564
H 30 3.1407 2.8387 4.1974 2.2900 4.0601 3.6973
H 31 3.1408 3.6974 3.8163 4.0601 2.2901 2.8388
H 32 3.1408 4.0601 5.6294 2.8388 3.6974 2.2901
H 33 3.1408 3.6974 5.4293 2.2901 4.0601 2.8388
H 34 3.1407 2.8387 1.6446 4.0601 2.2900 3.6973
H 35 3.1408 4.0601 4.9239 3.6974 2.8388 2.2901
H 36 3.6200 3.7556 5.3793 2.6200 4.6200 3.7556
H 37 3.6200 3.7556 3.1185 4.6200 2.6200 3.7556
H 38 3.6200 4.6200 5.8848 3.7556 3.7556 2.6200
H 39 3.1091 2.1114 1.5200 3.3189 3.2122 4.1079
H 40 3.2567 2.2901 2.2901 3.1949 3.6062 4.2388
H 41 2.4341 1.5200 2.1114 2.3181 2.9114 3.3970
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.4494 0.0000
C 9 2.4495 3.4641 0.0000
C 10 1.7320 0.8965 3.3460 0.0000
C 11 3.3460 1.7321 3.0000 2.4495 0.0000
C 12 0.8965 3.0000 1.7321 2.4494 3.4641 0.0000
C 13 2.8754 4.3589 1.0000 4.1144 4.0000 2.0000
C 14 3.4252 1.0000 4.3589 1.7527 2.0000 4.0000
C 15 1.0000 2.8753 3.4252 2.0000 4.1144 1.7526
C 16 1.7527 4.0000 2.0000 3.4252 4.3589 1.0000
C 17 4.1144 2.0000 4.0000 2.8754 1.0000 4.3589
C 18 2.0000 1.7526 4.1144 1.0000 3.4252 2.8753
C 19 3.6457 3.0354 2.1321 3.4794 1.5792 3.3564
C 20 2.6084 4.5826 1.7320 4.1468 4.5826 1.7321
C 21 4.1468 1.7321 4.5826 2.6084 1.7320 4.5826
C 22 1.7320 2.6084 4.1468 1.7320 4.1468 2.6084
C 23 4.2435 4.0001 2.1960 4.3646 2.5744 3.7677
H 24 0.6201 2.9210 2.0583 2.2901 3.5573 0.3381
H 25 2.0583 0.6200 3.5192 0.3382 2.2901 2.7431
H 26 2.9209 3.5192 0.6200 3.5572 2.7431 2.2901
H 27 2.2901 0.3381 3.5573 0.6201 2.0583 2.9210
H 28 3.5572 2.2901 2.7431 2.9209 0.6200 3.5192
H 29 0.3382 2.7431 2.2901 2.0583 3.5192 0.6200
H 30 3.4937 4.8708 1.4158 4.6840 4.3433 2.6200
H 31 3.6773 1.4158 4.8708 1.9464 2.6200 4.3433
H 32 1.4158 3.4937 3.6773 2.6200 4.6841 1.9463
H 33 1.9464 4.3433 2.6200 3.6773 4.8708 1.4158
H 34 4.6840 2.6200 4.3433 3.4937 1.4158 4.8708
H 35 2.6200 1.9463 4.6841 1.4158 3.6773 3.4937
H 36 3.1360 5.1927 2.2901 4.7301 5.1927 2.2901
H 37 4.7301 2.2901 5.1927 3.1360 2.2901 5.1927
H 38 2.2901 3.1359 4.7301 2.2901 4.7301 3.1359
H 39 4.7202 4.1858 2.7951 4.6559 2.6014 4.3089
H 40 4.6837 4.6058 2.4493 4.9355 3.1929 4.1253
H 41 3.8083 3.9050 1.6130 4.1461 2.6937 3.2549
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 5.2915 0.0000
C 15 3.7416 3.7416 0.0000
C 16 1.7321 5.0000 2.3108 0.0000
C 17 5.0000 1.7321 4.7602 5.2915 0.0000
C 18 4.7602 2.3108 1.7320 3.7416 3.7416 0.0000
C 19 3.0381 3.5397 4.6011 3.9937 2.4104 4.4705
C 20 1.0000 5.5678 3.2869 1.0001 5.5678 4.6039
C 21 5.5678 1.0001 4.6039 5.5678 1.0000 3.2869
C 22 4.6039 3.2869 1.0000 3.2869 4.6039 1.0000
C 23 2.8672 4.5390 5.2363 4.1945 3.3510 5.3349
H 24 2.3304 3.9164 1.4158 1.1438 4.4114 2.6200
H 25 4.3318 1.4158 2.3304 3.7289 2.6200 1.1438
H 26 1.4158 4.3318 3.9163 2.6200 3.7289 4.4113
H 27 4.4114 1.1438 2.6200 3.9164 2.3304 1.4158
H 28 3.7289 2.6200 4.4113 4.3318 1.4158 3.9163
H 29 2.6200 3.7289 1.1438 1.4158 4.3318 2.3304
H 30 0.6200 5.7745 4.3602 2.2901 5.3371 5.3615
H 31 5.7745 0.6200 3.8362 5.3371 2.2901 2.2322
H 32 3.8362 4.3603 0.6201 2.2321 5.3616 2.2901
H 33 2.2901 5.3371 2.2322 0.6200 5.7745 3.8362
H 34 5.3371 2.2901 5.3615 5.7745 0.6200 4.3602
H 35 5.3616 2.2321 2.2901 4.3603 3.8362 0.6201
H 36 1.4158 6.1810 3.7195 1.4158 6.1810 5.1356
H 37 6.1810 1.4158 5.1356 6.1810 1.4158 3.7195
H 38 5.1356 3.7194 1.4158 3.7194 5.1356 1.4158
H 39 3.4872 4.6014 5.6999 4.7869 3.2278 5.6467
H 40 2.9326 5.1587 5.6831 4.4293 3.9488 5.8924
H 41 2.2473 4.5607 4.8080 3.6115 3.5787 5.0798
C 19 C 20 C 21 C 22 C 23 H 24
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C 19 0.0000
C 20 3.8641 0.0000
C 21 3.2905 6.0000 0.0000
C 22 4.9515 4.2426 4.2426 0.0000
C 23 1.0000 3.8218 4.2680 5.7136 0.0000
H 24 3.5833 1.9916 4.5610 2.2901 4.0486 0.0000
H 25 3.4486 4.4187 2.2901 1.9916 4.3708 2.6017
H 26 1.6233 2.2900 4.4186 4.5609 1.5773 2.6016
H 27 3.3047 4.5610 1.9916 2.2901 4.2520 2.8060
H 28 1.0036 4.4186 2.2900 4.5609 1.9798 3.6670
H 29 3.6770 2.2901 4.4187 1.9916 4.2038 0.3012
H 30 3.1974 1.4157 5.9770 5.2232 2.8273 2.9500
H 31 4.1551 5.9770 1.4158 3.2321 5.1535 4.2184
H 32 5.0601 3.2321 5.2233 1.4158 5.6247 1.6200
H 33 4.5944 1.4158 5.9770 3.2321 4.8143 1.4230
H 34 2.5257 5.9770 1.4157 5.2232 3.3726 4.9470
H 35 4.8668 5.2233 3.2321 1.4158 5.7729 3.2401
H 36 4.4113 0.6200 6.6200 4.7015 4.2823 2.5162
H 37 3.8089 6.6200 0.6200 4.7015 4.7638 5.1620
H 38 5.5702 4.7015 4.7015 0.6200 6.3328 2.8059
H 39 1.1765 4.4398 4.1978 6.1067 0.6200 4.5747
H 40 1.6200 3.9256 4.8787 6.2201 0.6200 4.4270
H 41 1.1766 3.2048 4.4248 5.3636 0.6199 3.5530
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 3.6793 0.0000
H 27 0.3012 3.6670 0.0000
H 28 2.8059 2.3800 2.6016 0.0000
H 29 2.3800 2.8059 2.6017 3.6793 0.0000
H 30 4.8860 1.6200 4.9470 4.0000 3.2400 0.0000
H 31 1.6200 4.8860 1.4230 3.2400 4.0000 6.2815
H 32 2.9501 4.2183 3.2401 4.9469 1.4230 4.4416
H 33 4.0000 3.2400 4.2184 4.8860 1.6200 2.8059
H 34 3.2400 4.0000 2.9500 1.6200 4.8860 5.6200
H 35 1.4230 4.9469 1.6200 4.2183 2.9501 5.9580
H 36 5.0104 2.8059 5.1620 5.0104 2.8059 1.6199
H 37 2.8059 5.0104 2.5162 2.8059 5.0104 6.5813
H 38 2.5162 5.1619 2.8059 5.1619 2.5162 5.7555
H 39 4.6202 2.1807 4.4666 1.9815 4.7091 3.4351
H 40 4.9578 1.8443 4.8500 2.5942 4.6099 2.7596
H 41 4.1988 0.9947 4.1203 2.1637 3.7333 2.2262
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 4.4417 0.0000
H 33 5.6200 1.9898 0.0000
H 34 2.8059 5.9580 6.2815 0.0000
H 35 1.9898 2.8060 4.4417 4.4416 0.0000
H 36 6.5813 3.5793 1.6200 6.5813 5.7556 0.0000
H 37 1.6200 5.7556 6.5813 1.6199 3.5793 7.2400
H 38 3.5793 1.6200 3.5793 5.7555 1.6200 5.1195
H 39 5.2213 6.1209 5.4056 3.1372 6.0405 4.9022
H 40 5.7728 6.0319 5.0463 3.9339 6.3489 4.3183
H 41 5.1597 5.1555 4.2313 3.6980 5.5617 3.6624
H 37 H 38 H 39 H 40 H 41
-------------------------------------------------------
H 37 0.0000
H 38 5.1195 0.0000
H 39 4.6378 6.7265 0.0000
H 40 5.3641 6.8366 0.8768 0.0000
H 41 4.9644 5.9777 1.2400 0.8768 0.0000
ATOMIC CHARGES
Sn 1 0.0000000000
O 2 0.0000000000
O 3 0.0000000000
C 4 0.0000000000
C 5 0.0000000000
C 6 0.0000000000
C 7 0.0000000000
C 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
C 12 0.0000000000
C 13 0.0000000000
C 14 0.0000000000
C 15 0.0000000000
C 16 0.0000000000
C 17 0.0000000000
C 18 0.0000000000
C 19 0.0000000000
C 20 0.0000000000
C 21 0.0000000000
C 22 0.0000000000
C 23 0.0000000000
H 24 0.0000000000
H 25 0.0000000000
H 26 0.0000000000
H 27 0.0000000000
H 28 0.0000000000
H 29 0.0000000000
H 30 0.0000000000
H 31 0.0000000000
H 32 0.0000000000
H 33 0.0000000000
H 34 0.0000000000
H 35 0.0000000000
H 36 0.0000000000
H 37 0.0000000000
H 38 0.0000000000
H 39 0.0000000000
H 40 0.0000000000
H 41 0.0000000000
BOND ANGLES
4 1 2 Car Sn O3 90.000
1 2 19 Sn O3 C2 160.001
5 1 2 Car Sn O3 90.000
1 2 19 Sn O3 C2 160.001
6 1 2 Car Sn O3 179.974
1 2 19 Sn O3 C2 160.001
2 1 4 O3 Sn Car 90.000
1 4 9 Sn Car Car 120.001
1 4 12 Sn Car Car 119.998
5 1 4 Car Sn Car 179.974
1 4 9 Sn Car Car 120.001
1 4 12 Sn Car Car 119.998
6 1 4 Car Sn Car 90.000
1 4 9 Sn Car Car 120.001
1 4 12 Sn Car Car 119.998
2 1 5 O3 Sn Car 90.000
1 5 8 Sn Car Car 119.998
1 5 11 Sn Car Car 120.001
4 1 5 Car Sn Car 179.974
1 5 8 Sn Car Car 119.998
1 5 11 Sn Car Car 120.001
6 1 5 Car Sn Car 90.000
1 5 8 Sn Car Car 119.998
1 5 11 Sn Car Car 120.001
2 1 6 O3 Sn Car 179.974
1 6 7 Sn Car Car 120.001
1 6 10 Sn Car Car 120.001
4 1 6 Car Sn Car 90.000
1 6 7 Sn Car Car 120.001
1 6 10 Sn Car Car 120.001
5 1 6 Car Sn Car 90.000
1 6 7 Sn Car Car 120.001
1 6 10 Sn Car Car 120.001
12 4 9 Car Car Car 120.001
4 9 13 Car Car Car 120.001
4 9 26 Car Car HC 119.998
9 4 12 Car Car Car 120.001
4 12 16 Car Car Car 119.998
4 12 29 Car Car HC 120.000
11 5 8 Car Car Car 120.001
5 8 14 Car Car Car 119.998
5 8 25 Car Car HC 120.000
8 5 11 Car Car Car 120.001
5 11 17 Car Car Car 120.001
5 11 28 Car Car HC 119.998
10 6 7 Car Car Car 119.999
6 7 15 Car Car Car 120.001
6 7 24 Car Car HC 120.002
7 6 10 Car Car Car 119.999
6 10 18 Car Car Car 120.001
6 10 27 Car Car HC 120.002
24 7 15 HC Car Car 119.997
7 15 22 Car Car Car 120.001
7 15 32 Car Car HC 119.997
15 7 24 Car Car HC 119.997
25 8 14 HC Car Car 120.002
8 14 21 Car Car Car 119.998
8 14 31 Car Car HC 120.002
14 8 25 Car Car HC 120.002
26 9 13 HC Car Car 120.002
9 13 20 Car Car Car 120.001
9 13 30 Car Car HC 120.002
13 9 26 Car Car HC 120.002
27 10 18 HC Car Car 119.997
10 18 22 Car Car Car 120.001
10 18 35 Car Car HC 119.997
18 10 27 Car Car HC 119.997
28 11 17 HC Car Car 120.002
11 17 21 Car Car Car 120.001
11 17 34 Car Car HC 120.002
17 11 28 Car Car HC 120.002
29 12 16 HC Car Car 120.002
12 16 20 Car Car Car 119.998
12 16 33 Car Car HC 120.002
16 12 29 Car Car HC 120.002
30 13 20 HC Car Car 119.998
13 20 36 Car Car HC 120.001
20 13 30 Car Car HC 119.998
31 14 21 HC Car Car 120.000
14 21 37 Car Car HC 119.998
21 14 31 Car Car HC 120.000
32 15 22 HC Car Car 120.002
15 22 38 Car Car HC 120.001
22 15 32 Car Car HC 120.002
33 16 20 HC Car Car 120.000
16 20 36 Car Car HC 119.998
20 16 33 Car Car HC 120.000
34 17 21 HC Car Car 119.998
17 21 37 Car Car HC 120.001
21 17 34 Car Car HC 119.998
35 18 22 HC Car Car 120.002
18 22 38 Car Car HC 120.001
22 18 35 Car Car HC 120.002
40 23 39 HC C3 HC 90.000
41 23 39 HC C3 HC 179.974
39 23 40 HC C3 HC 90.000
41 23 40 HC C3 HC 90.006
39 23 41 HC C3 HC 179.974
40 23 41 HC C3 HC 90.006
TORSION ANGLES
4 1 2 19 179.974
5 1 2 19 0.026
6 1 2 19 180.000
2 1 4 9 0.026
2 1 4 12 179.974
5 1 4 9 180.000
5 1 4 12 180.000
6 1 4 9 179.974
6 1 4 12 0.026
2 1 5 8 179.974
2 1 5 11 0.026
4 1 5 8 180.000
4 1 5 11 180.000
6 1 5 8 0.026
6 1 5 11 179.974
2 1 6 7 180.000
2 1 6 10 180.000
4 1 6 7 0.026
4 1 6 10 179.974
5 1 6 7 179.974
5 1 6 10 0.026
1 2 19 3 0.026
1 2 19 23 179.974
1 4 9 13 179.974
1 4 9 26 0.026
12 4 9 13 0.026
12 4 9 26 179.974
1 4 12 16 179.974
1 4 12 29 0.026
9 4 12 16 0.026
9 4 12 29 179.974
1 5 8 14 179.974
1 5 8 25 0.026
11 5 8 14 0.026
11 5 8 25 179.974
1 5 11 17 179.974
1 5 11 28 0.026
8 5 11 17 0.026
8 5 11 28 179.974
1 6 7 15 179.974
1 6 7 24 0.026
10 6 7 15 0.026
10 6 7 24 179.974
1 6 10 18 179.974
1 6 10 27 0.026
7 6 10 18 0.026
7 6 10 27 179.974
6 7 15 22 0.026
6 7 15 32 179.974
24 7 15 22 179.974
24 7 15 32 0.026
5 8 14 21 0.026
5 8 14 31 179.974
25 8 14 21 179.974
25 8 14 31 0.026
4 9 13 20 0.026
4 9 13 30 179.974
26 9 13 20 179.974
26 9 13 30 0.026
6 10 18 22 0.026
6 10 18 35 179.974
27 10 18 22 179.974
27 10 18 35 0.026
5 11 17 21 0.026
5 11 17 34 179.974
28 11 17 21 179.974
28 11 17 34 0.026
4 12 16 20 0.026
4 12 16 33 179.974
29 12 16 20 179.974
29 12 16 33 0.026
9 13 20 16 0.026
9 13 20 36 179.974
30 13 20 16 179.974
30 13 20 36 0.026
8 14 21 17 0.026
8 14 21 37 179.974
31 14 21 17 179.974
31 14 21 37 0.026
7 15 22 18 0.026
7 15 22 38 179.974
32 15 22 18 179.974
32 15 22 38 0.026
12 16 20 13 0.026
12 16 20 36 179.974
33 16 20 13 179.974
33 16 20 36 0.026
11 17 21 14 0.026
11 17 21 37 179.974
34 17 21 14 179.974
34 17 21 37 0.026
10 18 22 15 0.026
10 18 22 38 179.974
35 18 22 15 179.974
35 18 22 38 0.026
2 19 23 39 179.974
2 19 23 40 179.974
2 19 23 41 0.026
3 19 23 39 0.026
3 19 23 40 0.026
3 19 23 41 179.974
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