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
|
1010480
Actelion Java MolfileCreator 1.0
20 21 0 0 0 0 0 0 0 0999 V2000
-0.7095 -4.8038 -3.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 -2.4019 -1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 -1.5920 -1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 -3.7241 -2.7645 Fe 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 -2.5695 -3.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2900 -3.7984 -3.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7095 -5.1390 -1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5802 -3.6308 -1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3706 -5.8931 -3.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1932 -1.4523 -3.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5639 -3.8263 -3.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 -6.0048 -1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5477 -3.5750 -1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 -2.4019 -6.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7095 -5.1390 -6.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5802 -3.6308 -6.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 -1.5920 -6.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 -6.0048 -6.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5477 -3.5750 -6.8714 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 -3.7241 -5.2255 Fe 0 0 0 0 0 0 0 0 0 0 0 0
1 9 3 0 0 0 0
2 3 3 0 0 0 0
5 10 3 0 0 0 0
6 11 3 0 0 0 0
7 12 3 0 0 0 0
8 13 3 0 0 0 0
14 17 3 0 0 0 0
15 18 3 0 0 0 0
16 19 3 0 0 0 0
4 1 8 0 0 0 0
4 2 8 0 0 0 0
4 5 8 0 0 0 0
4 6 8 0 0 0 0
4 7 8 0 0 0 0
4 8 8 0 0 0 0
20 1 8 0 0 0 0
20 5 8 0 0 0 0
20 6 8 0 0 0 0
20 14 8 0 0 0 0
20 15 8 0 0 0 0
20 16 8 0 0 0 0
M CHG 8 1 -1 2 -1 3 1 5 -1 6 -1 7 -1 8 -1 9 1
M CHG 8 10 1 11 1 12 1 13 1 14 -1 15 -1 16 -1 17 1
M CHG 2 18 1 19 1
M END
> <COD_SDF_DATA_SOURCE_FILE>
1010480.cif
> <COD_SDF_DATA_SOURCE_BLOCK>
1010480
> <COD_SDF_SPACE_GROUP_IT_NUMBER>
176
> <COD_SDF_SOFTWARE_PACKAGE_NAME>
cif-perceive-chemistry
> <COD_SDF_SOFTWARE_PACKAGE_VERSION>
0.4.0
> <COD_SDF_CREATION_TIMESTAMP>
2025-01-08T19:25:17+02:00
> <COD_SDF_ISSUES>
> <COD_SDF_CIF_SVN_REVISION>
278158
> <COD_SDF_VALIDITY_STATUS>
1
> <PUBCHEM_EXT_DATASOURCE_REGID>
1010480
> <PUBCHEM_SUBSTANCE_SYNONYM>
Nonacarbonyl diiron
> <PUBCHEM_SUBSTANCE_COMMENT>
Powell, H M; Ewens, R V G, (1939), The Crystal Structure of Iron Enneacarbonyl, Journal of the Chemical Society, 1939, 286-292
> <PUBCHEM_EXT_DATASOURCE_URL>
https://www.crystallography.net/cod/
> <PUBCHEM_EXT_SUBSTANCE_URL>
https://www.crystallography.net/cod/1010480.html
$$$$
|
