|
Bis(catecholato)diboron |
|
|
|
ID: AC-4650 CAS:13826-27-2 Supplier:Hangzhou APIChem Technology Co., Limited SMILES:[B]1([B]2Oc3c(O2)cccc3)Oc2c(O1)cccc2 FORMULA: C12H8B2O4
MASS: 237.8115
EXACT MASS: 238.0608695
INTERATOMIC DISTANCES
B 1 B 2 O 3 O 4 O 5 O 6
------------------------------------------------------------------
B 1 0.0000
B 2 0.7500 0.0000
O 3 1.3288 0.7445 0.0000
O 4 1.3342 0.7484 1.2126 0.0000
O 5 0.7503 1.3344 2.0250 1.6250 0.0000
O 6 0.7475 1.3360 1.6250 2.0301 1.2126 0.0000
C 7 1.9384 1.2111 1.2150 0.7510 2.3508 2.5395
C 8 1.9293 1.2017 0.7497 1.2037 2.5277 2.3479
C 9 1.2058 1.9335 2.3426 2.5318 1.2101 0.7432
C 10 1.2082 1.9350 2.5293 2.3475 0.7485 1.2070
C 11 2.6472 1.9385 1.3657 1.9092 3.2701 2.9873
C 12 2.6454 1.9375 1.9151 1.3566 2.9775 3.2715
C 13 1.9417 2.6496 3.2681 2.9834 1.3620 1.9092
C 14 1.9382 2.6470 2.9773 3.2699 1.9122 1.3562
C 15 3.2076 2.4643 2.2306 2.0104 3.6297 3.7576
C 16 2.4653 3.2083 3.7506 3.6307 2.0117 2.2230
C 17 2.4631 3.2067 3.6259 3.7525 2.2252 2.0068
C 18 3.2032 2.4599 2.0122 2.2212 3.7495 3.6310
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 0.7418 0.0000
C 9 3.1391 3.0417 0.0000
C 10 3.0501 3.1317 0.7458 0.0000
C 11 1.2838 0.7468 3.7082 3.8549 0.0000
C 12 0.7375 1.2885 3.8509 3.7041 1.4875 0.0000
C 13 3.7129 3.8510 1.2894 0.7432 4.5818 4.3293
C 14 3.8577 3.7041 0.7426 1.2885 4.3334 4.5774
C 15 1.2833 1.4910 4.3970 4.3334 1.2885 0.7468
C 16 4.3376 4.3939 1.4906 1.2876 5.1021 4.9864
C 17 4.4005 4.3293 1.2875 1.4874 4.9911 5.0966
C 18 1.4814 1.2876 4.3293 4.3939 0.7370 1.2931
C 13 C 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.4875 0.0000
C 15 4.9911 5.1006 0.0000
C 16 0.7406 1.2931 5.6209 0.0000
C 17 1.2885 0.7432 5.6699 0.7500 0.0000
C 18 5.0981 4.9864 0.7500 5.6675 5.6168 0.0000
ATOMIC CHARGES
B 1 0.0000000000
B 2 0.0000000000
O 3 0.0000000000
O 4 0.0000000000
O 5 0.0000000000
O 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
BOND ANGLES
8 7 4 Car Car O3 107.469
7 4 2 Car O3 B2 107.734
10 9 6 Car Car O3 108.315
9 6 1 Car O3 B2 107.975
17 16 13 Car Car Car 119.627
16 13 10 Car Car Car 120.392
15 18 11 Car Car Car 120.096
18 11 8 Car Car Car 120.395
6 9 10 O3 Car Car 108.315
9 10 5 Car Car O3 108.155
4 7 8 O3 Car Car 107.469
7 8 3 Car Car O3 109.096
13 16 17 Car Car Car 119.627
16 17 14 Car Car Car 119.981
11 18 15 Car Car Car 120.096
18 15 12 Car Car Car 119.509
TORSION ANGLES
3 2 1 5 179.974
3 2 1 6 0.026
4 2 1 5 0.026
4 2 1 6 179.974
8 3 2 1 179.974
8 3 2 4 0.026
7 4 2 1 179.974
7 4 2 3 0.026
10 5 1 2 179.974
10 5 1 6 0.026
9 6 1 2 179.974
9 6 1 5 0.026
12 7 4 2 179.974
8 7 4 2 0.026
11 8 3 2 179.974
7 8 3 2 0.026
14 9 6 1 179.974
10 9 6 1 0.026
13 10 5 1 179.974
9 10 5 1 0.026
18 11 8 3 179.974
18 11 8 7 0.026
15 12 7 4 179.974
15 12 7 8 0.026
16 13 10 5 179.974
16 13 10 9 0.026
17 14 9 6 179.974
17 14 9 10 0.026
18 15 12 7 0.026
17 16 13 10 0.026
16 17 14 9 0.026
15 18 11 8 0.026
6 9 10 5 0.026
6 9 10 13 179.974
14 9 10 5 179.974
14 9 10 13 0.026
4 7 8 3 0.026
4 7 8 11 179.974
12 7 8 3 179.974
12 7 8 11 0.026
13 16 17 14 0.026
11 18 15 12 0.026
|