Crystallography Open Database

Information card for entry 1564042

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Coordinates	1564042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 Cl2 Fe N6 O8
Calculated formula	C28 H30 Cl2 Fe N6 O8
SMILES	[Fe]1234([n]5c(C(=[N]3CC[NH2]4)c3ccccc3)cccc5)[n]3c(C(=[N]2CC[NH2]1)c1ccccc1)cccc3.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	pH dependent catecholase activity of Fe(II) complexes of type [Fe(L)]X2 [L = N-(phenyl-pyridin-2-yl-methylene)-ethane-1,2-diamine; X = ClO4− (1), PF6− (2)]: Role of counter anion on turnover number
Authors of publication	Chatterjee, Arnab; Kaur, Gurpreet; Joshi, Mayank; Choudhury, Angshuman Roy; Ghosh, Rajarshi
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	513
Pages of publication	119933
a	11.4312 ± 0.0002 Å
b	12.5054 ± 0.0002 Å
c	12.8166 ± 0.0002 Å
α	67.053 ± 0.002°
β	78.555 ± 0.001°
γ	69.178 ± 0.002°
Cell volume	1573.16 ± 0.05 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1725
Weighted residual factors for all reflections included in the refinement	0.1956
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
267380 (current)	2021-07-08	cif/ Adding structures of 1564042 via cif-deposit CGI script.	1564042.cif