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Iron(III) p-toluenesulfonate |
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ID: B187224 CAS:77214-82-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(ccc(c1)S(=O)(=O)[O-])C.[Fe+3].c1c(ccc(c1)S(=O)(=O)[O-])C.c1c(ccc(c1)S(=O)(=O)[O-])C [Cl-].[Cl-].C1(C(C[NH2+]C1)[NH3+]) FORMULA: C21H21FeO9S3
MASS: 569.4260
EXACT MASS: 568.9697078
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.7440 0.0000
C 3 1.2872 0.7433 0.0000
C 4 1.4876 1.2896 0.7449 0.0000
C 5 1.2855 1.4881 1.2903 0.7472 0.0000
C 6 0.7407 1.2868 1.4863 1.2891 0.7419 0.0000
C 7 1.2876 0.7429 1.2880 1.9688 2.2310 1.9649
S 8 1.9642 2.2310 1.9693 1.2903 0.7429 1.2866
O 9 2.5728 2.6819 2.2335 1.4887 1.2873 1.9654
O 10 2.2282 2.6822 2.5792 1.9720 1.2889 1.4875
O 11 2.6765 2.9742 2.6835 1.9700 1.4860 1.9648
Fe 12 5.1190 5.2068 4.6688 3.9472 3.8350 4.4752
C 13 0.0000 0.7440 1.2872 1.4876 1.2855 0.7407
C 14 0.7440 0.0000 0.7433 1.2896 1.4881 1.2868
C 15 1.2872 0.7433 0.0000 0.7449 1.2903 1.4863
C 16 1.4876 1.2896 0.7449 0.0000 0.7472 1.2891
C 17 1.2855 1.4881 1.2903 0.7472 0.0000 0.7419
C 18 0.7407 1.2868 1.4863 1.2891 0.7419 0.0000
C 19 1.2876 0.7429 1.2880 1.9688 2.2310 1.9649
S 20 1.9642 2.2310 1.9693 1.2903 0.7429 1.2866
O 21 2.5728 2.6819 2.2335 1.4887 1.2873 1.9654
O 22 2.2282 2.6822 2.5792 1.9720 1.2889 1.4875
O 23 2.6765 2.9742 2.6835 1.9700 1.4860 1.9648
C 24 0.0000 0.7440 1.2872 1.4876 1.2855 0.7407
C 25 0.7440 0.0000 0.7433 1.2896 1.4881 1.2868
C 26 1.2872 0.7433 0.0000 0.7449 1.2903 1.4863
C 27 1.4876 1.2896 0.7449 0.0000 0.7472 1.2891
C 28 1.2855 1.4881 1.2903 0.7472 0.0000 0.7419
C 29 0.7407 1.2868 1.4863 1.2891 0.7419 0.0000
C 30 1.2876 0.7429 1.2880 1.9688 2.2310 1.9649
S 31 1.9642 2.2310 1.9693 1.2903 0.7429 1.2866
O 32 2.5728 2.6819 2.2335 1.4887 1.2873 1.9654
O 33 2.2282 2.6822 2.5792 1.9720 1.2889 1.4875
O 34 2.6765 2.9742 2.6835 1.9700 1.4860 1.9648
C 7 S 8 O 9 O 10 O 11 Fe 12
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C 7 0.0000
S 8 2.9739 0.0000
O 9 3.4084 0.7429 0.0000
O 10 3.4072 0.7458 1.2889 0.0000
O 11 3.7170 0.7432 0.7451 0.7418 0.0000
Fe 12 5.9137 3.1897 2.5506 3.3123 2.5994 0.0000
C 13 1.2876 1.9642 2.5728 2.2282 2.6765 5.1190
C 14 0.7429 2.2310 2.6819 2.6822 2.9742 5.2068
C 15 1.2880 1.9693 2.2335 2.5792 2.6835 4.6688
C 16 1.9688 1.2903 1.4887 1.9720 1.9700 3.9472
C 17 2.2310 0.7429 1.2873 1.2889 1.4860 3.8350
C 18 1.9649 1.2866 1.9654 1.4875 1.9648 4.4752
C 19 0.0000 2.9739 3.4084 3.4072 3.7170 5.9137
S 20 2.9739 0.0000 0.7429 0.7458 0.7432 3.1897
O 21 3.4084 0.7429 0.0000 1.2889 0.7451 2.5506
O 22 3.4072 0.7458 1.2889 0.0000 0.7418 3.3123
O 23 3.7170 0.7432 0.7451 0.7418 0.0000 2.5994
C 24 1.2876 1.9642 2.5728 2.2282 2.6765 5.1190
C 25 0.7429 2.2310 2.6819 2.6822 2.9742 5.2068
C 26 1.2880 1.9693 2.2335 2.5792 2.6835 4.6688
C 27 1.9688 1.2903 1.4887 1.9720 1.9700 3.9472
C 28 2.2310 0.7429 1.2873 1.2889 1.4860 3.8350
C 29 1.9649 1.2866 1.9654 1.4875 1.9648 4.4752
C 30 0.0000 2.9739 3.4084 3.4072 3.7170 5.9137
S 31 2.9739 0.0000 0.7429 0.7458 0.7432 3.1897
O 32 3.4084 0.7429 0.0000 1.2889 0.7451 2.5506
O 33 3.4072 0.7458 1.2889 0.0000 0.7418 3.3123
O 34 3.7170 0.7432 0.7451 0.7418 0.0000 2.5994
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 0.7440 0.0000
C 15 1.2872 0.7433 0.0000
C 16 1.4876 1.2896 0.7449 0.0000
C 17 1.2855 1.4881 1.2903 0.7472 0.0000
C 18 0.7407 1.2868 1.4863 1.2891 0.7419 0.0000
C 19 1.2876 0.7429 1.2880 1.9688 2.2310 1.9649
S 20 1.9642 2.2310 1.9693 1.2903 0.7429 1.2866
O 21 2.5728 2.6819 2.2335 1.4887 1.2873 1.9654
O 22 2.2282 2.6822 2.5792 1.9720 1.2889 1.4875
O 23 2.6765 2.9742 2.6835 1.9700 1.4860 1.9648
C 24 0.0000 0.7440 1.2872 1.4876 1.2855 0.7407
C 25 0.7440 0.0000 0.7433 1.2896 1.4881 1.2868
C 26 1.2872 0.7433 0.0000 0.7449 1.2903 1.4863
C 27 1.4876 1.2896 0.7449 0.0000 0.7472 1.2891
C 28 1.2855 1.4881 1.2903 0.7472 0.0000 0.7419
C 29 0.7407 1.2868 1.4863 1.2891 0.7419 0.0000
C 30 1.2876 0.7429 1.2880 1.9688 2.2310 1.9649
S 31 1.9642 2.2310 1.9693 1.2903 0.7429 1.2866
O 32 2.5728 2.6819 2.2335 1.4887 1.2873 1.9654
O 33 2.2282 2.6822 2.5792 1.9720 1.2889 1.4875
O 34 2.6765 2.9742 2.6835 1.9700 1.4860 1.9648
C 19 S 20 O 21 O 22 O 23 C 24
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C 19 0.0000
S 20 2.9739 0.0000
O 21 3.4084 0.7429 0.0000
O 22 3.4072 0.7458 1.2889 0.0000
O 23 3.7170 0.7432 0.7451 0.7418 0.0000
C 24 1.2876 1.9642 2.5728 2.2282 2.6765 0.0000
C 25 0.7429 2.2310 2.6819 2.6822 2.9742 0.7440
C 26 1.2880 1.9693 2.2335 2.5792 2.6835 1.2872
C 27 1.9688 1.2903 1.4887 1.9720 1.9700 1.4876
C 28 2.2310 0.7429 1.2873 1.2889 1.4860 1.2855
C 29 1.9649 1.2866 1.9654 1.4875 1.9648 0.7407
C 30 0.0000 2.9739 3.4084 3.4072 3.7170 1.2876
S 31 2.9739 0.0000 0.7429 0.7458 0.7432 1.9642
O 32 3.4084 0.7429 0.0000 1.2889 0.7451 2.5728
O 33 3.4072 0.7458 1.2889 0.0000 0.7418 2.2282
O 34 3.7170 0.7432 0.7451 0.7418 0.0000 2.6765
C 25 C 26 C 27 C 28 C 29 C 30
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C 25 0.0000
C 26 0.7433 0.0000
C 27 1.2896 0.7449 0.0000
C 28 1.4881 1.2903 0.7472 0.0000
C 29 1.2868 1.4863 1.2891 0.7419 0.0000
C 30 0.7429 1.2880 1.9688 2.2310 1.9649 0.0000
S 31 2.2310 1.9693 1.2903 0.7429 1.2866 2.9739
O 32 2.6819 2.2335 1.4887 1.2873 1.9654 3.4084
O 33 2.6822 2.5792 1.9720 1.2889 1.4875 3.4072
O 34 2.9742 2.6835 1.9700 1.4860 1.9648 3.7170
S 31 O 32 O 33 O 34
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S 31 0.0000
O 32 0.7429 0.0000
O 33 0.7458 1.2889 0.0000
O 34 0.7432 0.7451 0.7418 0.0000
ATOMIC CHARGES
C 1 0.0000000000
C 2 0.0000000000
C 3 0.0000000000
C 4 0.0000000000
C 5 0.0000000000
C 6 0.0000000000
C 7 0.0000000000
S 8 0.0000000000
O 9 0.0000000000
O 10 0.0000000000
O 11 -1.0000000000
Fe 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
S 20 0.0000000000
O 21 0.0000000000
O 22 0.0000000000
O 23 -1.0000000000
C 24 0.0000000000
C 25 0.0000000000
C 26 0.0000000000
C 27 0.0000000000
C 28 0.0000000000
C 29 0.0000000000
C 30 0.0000000000
S 31 0.0000000000
O 32 0.0000000000
O 33 0.0000000000
O 34 -1.0000000000
BOND ANGLES
9 8 11 O2 Sac O- 60.187
10 8 11 O2 Sac O- 59.764
8 5 6 Sac Car Car 120.115
5 6 1 Car Car Car 120.240
19 14 15 C3 Car Car 120.142
14 15 16 Car Car Car 120.117
18 17 20 Car Car Sac 120.115
17 20 21 Car Sac O2 120.095
17 20 22 Car Sac O2 119.954
17 20 23 Car Sac O- 179.718
22 20 21 O2 Sac O2 119.951
23 20 21 O- Sac O2 60.187
21 20 22 O2 Sac O2 119.951
23 20 22 O- Sac O2 59.764
21 20 23 O2 Sac O- 60.187
22 20 23 O2 Sac O- 59.764
20 17 18 Sac Car Car 120.115
17 18 13 Car Car Car 120.240
15 14 19 Car Car C3 120.142
3 2 7 Car Car C3 120.142
7 2 3 C3 Car Car 120.142
2 3 4 Car Car Car 120.117
6 5 8 Car Car Sac 120.115
5 8 11 Car Sac O- 179.718
5 8 9 Car Sac O2 120.095
5 8 10 Car Sac O2 119.954
11 8 9 O- Sac O2 60.187
10 8 9 O2 Sac O2 119.951
11 8 10 O- Sac O2 59.764
9 8 10 O2 Sac O2 119.951
30 25 26 C3 Car Car 120.142
25 26 27 Car Car Car 120.117
29 28 31 Car Car Sac 120.115
28 31 32 Car Sac O2 120.095
28 31 33 Car Sac O2 119.954
28 31 34 Car Sac O- 179.718
33 31 32 O2 Sac O2 119.951
34 31 32 O- Sac O2 60.187
32 31 33 O2 Sac O2 119.951
34 31 33 O- Sac O2 59.764
32 31 34 O2 Sac O- 60.187
33 31 34 O2 Sac O- 59.764
31 28 29 Sac Car Car 120.115
28 29 24 Car Car Car 120.240
26 25 30 Car Car C3 120.142
TORSION ANGLES
3 4 5 6 0.026
3 4 5 8 179.974
6 1 2 7 179.974
6 1 2 3 0.026
4 5 6 1 0.026
8 5 6 1 179.974
13 14 15 16 0.026
19 14 15 16 179.974
16 17 20 21 0.026
16 17 20 22 179.974
16 17 20 23 179.974
18 17 20 21 179.974
18 17 20 22 0.026
18 17 20 23 0.026
14 15 16 17 0.026
15 16 17 20 179.974
15 16 17 18 0.026
18 13 14 15 0.026
18 13 14 19 179.974
20 17 18 13 179.974
16 17 18 13 0.026
17 18 13 14 0.026
5 6 1 2 0.026
1 2 3 4 0.026
7 2 3 4 179.974
4 5 8 11 179.974
4 5 8 9 0.026
4 5 8 10 179.974
6 5 8 11 0.026
6 5 8 9 179.974
6 5 8 10 0.026
2 3 4 5 0.026
24 25 26 27 0.026
30 25 26 27 179.974
27 28 31 32 0.026
27 28 31 33 179.974
27 28 31 34 179.974
29 28 31 32 179.974
29 28 31 33 0.026
29 28 31 34 0.026
25 26 27 28 0.026
26 27 28 31 179.974
26 27 28 29 0.026
29 24 25 26 0.026
29 24 25 30 179.974
31 28 29 24 179.974
27 28 29 24 0.026
28 29 24 25 0.026
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