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Cyclopentadienyliron Dicarbonyl Dimer
CAS: 12154-95-9 | C14H10Fe2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12154-95-9
Molecular Formula:
C14H10Fe2O4
Molecular Mass:
353.92 g/mol
Names and Synonyms:
Cyclopentadienyliron Dicarbonyl Dimer
Iron, di-μ-carbonyldicarbonylbis(η5-2,4-cyclopentadien-1-yl)di-, (Fe-Fe)
Cyclopentadienylirondicarbonyl dimer
Bis(dicarbonyl-π-cyclopentadienyliron)
Dicyclopentadienyltetracarbonyldiiron
Bis[dicarbonyl(π-cyclopentadienyl)iron(II)]
Tetracarbonylbis(η5-cyclopentadienyl)diiron
Bis(dicarbonyl(η5-cyclopentadienyl)iron)
Di-μ-carbonyldicarbonylbis[(1,2,3,4,5-η)-2,4-cyclopentadien-1-yl]diiron
Di-μ-carbonylbis[carbonyl(η5-cyclopentadienyl)iron]
Di-μ-carbonyldicarbonylbis(η5-cyclopentadienyl)diiron
Iron, di-μ-carbonyldicarbonyldi-π-cyclopentadienyldi-, (Fe-Fe)
Dicyclopentadienyldiiron tetracarbonyl
Bis(cyclopentadienyliron dicarbonyl)
Bis(cyclopentadienyldicarbonyliron)
Bis(π-cyclopentadienylirondicarbonyl)
Di-μ-carbonyldicarbonyldi-π-cyclopentadienyldiiron
Dicyclopentadienyliron dicarbonyl dimer
Cyclopentadienyldicarbonyliron dimer
Dicarbonyl-π-cyclopentadienyliron dimer
Tetracarbonylbis(cyclopentadienyl)diiron
Bis(π-cyclopentadienyldicarbonyliron)
Dicarbonylcyclopentadienyliron dimer
Identifiers:
SMILES:
[C-]#[O+].[C-]#[O+].[C-][O-].[C-][O-].[Fe+3].[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1
InChI:
InChI=1S/2C5H5.4CO.2Fe/c2*1-2-4-5-3-1;4*1-2;;/h2*1-5H;;;;;;/q2*-1;;;2*-2;2*+3
Key Properties
Melting Point
195 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.92 g/mol | CAS Common Chemistry |
| 353.9277838 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclopentadienyliron_dicarbonyl_dimer | CAS Common Chemistry |
| Canonical SMILES | O#C[Fe+3]123456([C-2](=O)[Fe+3]789%102(C#O)([C-2]1=O)[CH]=%11[CH]%10=[CH]9[CH-]8[CH]%117)[CH]=%12[CH]6=[CH]5[CH-]4[CH]%123 | CAS Common Chemistry |
| InChI | InChI=1S/2C5H5.4CO.2Fe/c2*1-2-4-5-3-1;4*1-2;;/h2*1-5H;;;;;;/q2*-1;;;2*-2;2*+3 | CAS Common Chemistry |
| InChI Key | InChIKey=CIDIJZKXTFILKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195 °C (decomp) | CAS Common Chemistry |
| Name | Iron, di-μ-carbonyldicarbonylbis(η5-2,4-cyclopentadien-1-yl)di-, (Fe-Fe) | CAS Common Chemistry |
| Cyclopentadienyliron dicarbonyl dimer | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.92 Ų | RDKit |
| LogP | 0.5155599999999994 | RDKit |
| Molar Refractivity | 58.415000000000035 | RDKit |
