1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
|
2237105
Actelion Java MolfileCreator 1.0
55 56 0 0 0 0 0 0 0 0999 V2000
5.8036 -5.5416 -25.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2516 -4.6267 -24.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1061 -4.9798 -23.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5091 -6.1980 -23.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 -7.1008 -24.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1933 -6.7792 -25.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8801 -7.6225 -26.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4809 -8.8662 -27.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2235 -9.5045 -28.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 -6.5013 -26.8947 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5336 -5.8243 -28.3335 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 -7.8167 -28.4114 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9367 -6.9430 -28.9686 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 -6.1385 -30.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1323 -4.6849 -28.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4573 -6.5778 -28.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7029 -4.2202 -28.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3180 -2.7168 -27.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2903 -5.4298 -26.3516 P 0 0 0 0 0 0 0 0 0 0 0 0
0.1223 -6.0134 -29.2530 S 0 0 0 0 0 0 0 0 0 0 0 0
7.3701 -8.9451 -28.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7997 -7.7147 -28.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0474 -7.0449 -27.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7874 -5.4323 -25.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7485 -4.2372 -24.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0675 -5.4299 -26.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6891 -6.7270 -24.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1299 -4.1013 -27.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1406 -4.3282 -28.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9408 -10.3332 -28.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7177 -9.2691 -26.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6147 -7.9174 -25.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8567 -9.3916 -29.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5859 -7.3386 -28.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4863 -4.2930 -23.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9234 -4.2481 -23.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8116 -3.4230 -24.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1039 -4.6351 -26.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0881 -6.2028 -26.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8222 -5.4493 -25.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7789 -7.4830 -25.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8361 -6.7622 -23.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3892 -6.7440 -23.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0436 -3.6353 -29.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9768 -5.1824 -29.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0325 -4.3100 -28.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1299 -2.0433 -27.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2231 -2.6233 -26.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7173 -2.6161 -26.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0683 -4.0782 -27.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5767 -5.0962 -28.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5719 -3.5601 -28.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7362 -6.4176 -23.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7397 -4.3876 -23.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6435 -3.7931 -24.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 3 1 0 0 0 0
28 17 1 0 0 0 0
3 4 2 0 0 0 0
28 18 1 0 0 0 0
4 5 1 0 0 0 0
28 29 1 0 0 0 0
5 6 2 0 0 0 0
24 27 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
24 26 1 0 0 0 0
24 25 1 0 0 0 0
9 21 2 0 0 0 0
10 16 1 0 0 0 0
11 16 1 0 0 0 0
12 16 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 28 1 0 0 0 0
20 16 1 0 0 0 0
20 15 2 0 0 0 0
20 14 2 0 0 0 0
20 13 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
9 30 1 0 0 0 0
8 31 1 0 0 0 0
5 32 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
4 53 1 0 0 0 0
3 54 1 0 0 0 0
2 55 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
M CHG 2 13 -1 19 1
M END
> <COD_SDF_DATA_SOURCE_FILE>
2237105.cif
> <COD_SDF_DATA_SOURCE_BLOCK>
2237105
> <COD_SDF_SPACE_GROUP_IT_NUMBER>
92
> <COD_SDF_SOFTWARE_PACKAGE_NAME>
cif-perceive-chemistry
> <COD_SDF_SOFTWARE_PACKAGE_VERSION>
0.4.0
> <COD_SDF_CREATION_TIMESTAMP>
2025-01-08T19:35:33+02:00
> <COD_SDF_ISSUES>
> <COD_SDF_CIF_SVN_REVISION>
201979
> <COD_SDF_VALIDITY_STATUS>
1
> <PUBCHEM_EXT_DATASOURCE_REGID>
2237105
> <PUBCHEM_SUBSTANCE_SYNONYM>
(Biphenyl-2,2'-diyl)di-tert-butylphosphonium trifluoromethanesulfonate
> <PUBCHEM_SUBSTANCE_COMMENT>
Muller, Alfred; Holzapfel, Cedric W., (2013), (Biphenyl-2,2'-diyl)di-<i>tert</i>-butylphosphonium trifluoromethanesulfonate, Acta Crystallographica Section E, 69, 1, o20. https://doi.org/10.1107/S1600536812049045
> <PUBCHEM_EXT_DATASOURCE_URL>
https://www.crystallography.net/cod/
> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.crystallography.net/cod/2237105.html
$$$$
|
