Crystallography Open Database

Information card for entry 7240960

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Structure parameters

Formula	C24 H34 Cl Fe N4 O6
Calculated formula	C24 H34 Cl Fe N4 O6
SMILES	[Fe]1234(Oc5c(cccc5OC)C=[N]1CC[NH]3CCO)[NH](CC[N]4=Cc1c(O2)c(OC)ccc1)CCO.[Cl-]
Title of publication	A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(III)complexes
Authors of publication	Basak, Tanmoy; Frontera, Antonio; Chattopadhyay, Shouvik
Journal of publication	CrystEngComm
Year of publication	2020
a	9.866 ± 0.009 Å
b	10.754 ± 0.009 Å
c	13.6 ± 0.012 Å
α	96.95 ± 0.02°
β	108.18 ± 0.02°
γ	109.27 ± 0.02°
Cell volume	1253.1 ± 1.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.1737
Residual factor for significantly intense reflections	0.1045
Weighted residual factors for significantly intense reflections	0.2757
Weighted residual factors for all reflections included in the refinement	0.3419
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240960.cif
254613	2020-07-28	cif/ Adding structures of 7240959, 7240960 via cif-deposit CGI script.	7240960.cif