Chromium, hexacarbonylbis(η5-2,4-cyclopentadien-1-yl)di-, (Cr-Cr)

Formula: C₁₆H₁₀Cr₂O₆
Molecular weight: 402.2392
IUPAC Standard InChI: InChI=1S/2C5H5.6CO.2Cr/c2*1-2-4-5-3-1;6*1-2;;/h2*1-5H;;;;;;;;
IUPAC Standard InChIKey: VIBRSGQAZCSDSN-UHFFFAOYSA-N
CAS Registry Number: 12194-12-6
Chemical structure:
This structure is also available as a 2d Mol file
Other names: Chromium, hexacarbonyldi-π-cyclopentadienyldi-; Bis(tricarbonyltricyclopentadienylchromium); Dicyclopentadienylhexacarbonyldichromium; Di-(π-cyclopentadienyl-tricarbonyl-chromium); Chromium, hexacarbonylbis(η5-2,4-cyclopentadien-1-yl)di-
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Reaction thermochemistry data

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Data compiled by: José A. Martinho Simões

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Individual Reactions

Chromium, hexacarbonylbis(η5-2,4-cyclopentadien-1-yl)di-, (Cr-Cr) (cr) + (g) = 2C₈H₆CrO₃ (cr)

By formula: C₁₆H₁₀Cr₂O₆ (cr) + H₂ (g) = 2C₈H₆CrO₃ (cr)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-13.9 ± 4.0	kJ/mol	RSC	Landrum and Hoff, 1985	The reaction enthalpy was obtained from the value for the reaction 2Cr(Cp)(CO)3(H)(cr) + 1,3-cy-C6H8(solution) = [Cr(Cp)(CO)3]2(cr) + cy-C6H10(solution), -98.3 ± 3.8 kJ/mol Landrum and Hoff, 1985, together with the calculated enthalpy for 1,3-cy-C6H8(l) + H2(g) = cy-C6H10(l), -112.2±1.3 Pedley, 1994. It was assumed that 1,3-cy-C6H8 and cy-C6H10 have similar solution enthalpies in heptane
Δ_rH°	-15.1 ± 4.2	kJ/mol	DSC	Landrum and Hoff, 1985	The reaction enthalpy was obtained from the value for the reaction 2Cr(Cp)(CO)3(H)(cr) + 1,3-cy-C6H8(solution) = [Cr(Cp)(CO)3]2(cr) + cy-C6H10(solution), -98.3 ± 3.8 kJ/mol Landrum and Hoff, 1985, together with the calculated enthalpy for 1,3-cy-C6H8(l) + H2(g) = cy-C6H10(l), -112.2±1.3 Pedley, 1994. It was assumed that 1,3-cy-C6H8 and cy-C6H10 have similar solution enthalpies in heptane

0.5 Chromium, hexacarbonylbis(η5-2,4-cyclopentadien-1-yl)di-, (Cr-Cr) (solution) + (cr) = C₈H₅CrNaO₃ (solution)

By formula: 0.5C₁₆H₁₀Cr₂O₆ (solution) + Na (cr) = C₈H₅CrNaO₃ (solution)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-285.1 ± 3.6	kJ/mol	RSC	Kiss, Nolan, et al., 1994	solvent: Tetrahydrofuran; The reaction enthalpy was calculated from the enthalpies of the following reactions: 0.5[Cr(Cp)(CO)3]2(solution) + (Na)[Cr(Cp)(CO)2(PPh3)](solution) = (Na)[Cr(Cp)(CO)3](solution) + Cr(Cp)(CO)2(PPh3)(solution), -34.9 ± 0.4 kJ/mol, Cr(Cp)(CO)2(PPh3)(solution) + (Na)(Ph2CO)(solution) = (Na)[Cr(Cp)(CO)2(PPh3)](solution) + Ph2CO(solution), -89.1 ± 2.5 kJ/mol, and Ph2CO(solution) + Na(cr) = (Na)(Ph2CO)(solution), -161.1 ± 2.5 kJ/mol Kiss, Nolan, et al., 1994.

Mass spectrum (electron ionization)

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Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

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Owner	NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
Origin	R.B.KING UNIVERSITY OF GEORGIA, ATHENS, GEORGIA, USA
NIST MS number	17063

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References

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Landrum and Hoff, 1985
Landrum, J.T.; Hoff, C.D., J. Organometal. Chem., 1985, 282, 215. [all data]

Pedley, 1994
Pedley, J.B., Thermodynamic Data and Structures of Organic Compounds; Thermodynamics Research Center Data Series, Vol I, Thermodynamics Research Center, College Station, 1994. [all data]

Kiss, Nolan, et al., 1994
Kiss, G.; Nolan, S.P.; Hoff, C.D., Inorg. Chim. Acta, 1994, 227, 285. [all data]

Notes

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Symbols used in this document:

Δ_rH° Enthalpy of reaction at standard conditions
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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NIST Chemistry WebBook, SRD 69