Crystallography Open Database

Information card for entry 7046095

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Structure parameters

Common name	(m2-oxo)-bis(bis(2-(1-methyl-1H-pyrazol-3-yl)phenolato-N,O)-iron(III))
Chemical name	(m2-oxo)-bis(bis(2-(1-methyl-1H-pyrazol-3-yl)phenolato-N,O)-iron(III))
Formula	C40 H36 Fe2 N8 O5
Calculated formula	C40 H36 Fe2 N8 O5
Title of publication	Iron catalyzed oxidation of benzylic alcohols to benzoic acids.
Authors of publication	Stanje, B.; Traar, P.; Schachner, J. A.; Belaj, F.; Mösch-Zanetti, N C
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	18
Pages of publication	6412 - 6420
a	18.4514 ± 0.001 Å
b	19.5777 ± 0.0011 Å
c	20.149 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	7278.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7046095.cif
229880	2019-11-17	cif/ Updating files of 7046094, 7046095 Original log message: Adding full bibliography for 7046094--7046095.cif.	7046095.cif
207398	2018-04-19	cif/ Adding structures of 7046094, 7046095 via cif-deposit CGI script.	7046095.cif