Crystallography Open Database

Information card for entry 7056210

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Structure parameters

Formula	C35 H35 Fe N4 O3
Calculated formula	C35 H35 Fe N4 O3
SMILES	[Fe]1234(Oc5c(cc(cc5C(=[N]2CC[NH]3CC[N]4=C(c2ccccc2)c2cc(cc(c2O1)C)C)c1ccccc1)C)C)N=C=O
Title of publication	Series of High Spin Mononuclear Iron(III) Complexes with Schiff Base ligands derived from 2-hydroxybenzophenones
Authors of publication	Pogány, Lukáš; Moncol, Jan; Pavlik, Jan; Salitros, Ivan
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	13
Pages of publication	5904 - 5915
a	10.1275 ± 0.0003 Å
b	15.4288 ± 0.0004 Å
c	19.3778 ± 0.0006 Å
α	90°
β	103.679 ± 0.002°
γ	90°
Cell volume	2942 ± 0.15 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.0481
Goodness-of-fit parameter for all reflections included in the refinement	0.82
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7056210.cif
301442	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7056210.cif
196896	2017-05-23	cif/ Adding structures of 7056210, 7056211, 7056212, 7056213, 7056214, 7056215, 7056216, 7056217, 7056218 via cif-deposit CGI script.	7056210.cif