Crystallography Open Database

Information card for entry 7242104

Preview

Coordinates	7242104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 Fe N5 O S2
Calculated formula	C14 H18 Fe N5 O S2
SMILES	[Fe]123(Oc4ccccc4C(=[N]1CC[NH]2CC[NH2]3)C)(N=C=S)N=C=S
Title of publication	Hydrogen bond mediated intermolecular magnetic coupling in mononuclear high spin iron(iii) Schiff base complexes: synthesis, structure and magnetic study with theoretical insight
Authors of publication	Basak, Tanmoy; Gómez-García, Carlos J.; Gomila, Rosa M.; Frontera, Antonio; Chattopadhyay, Shouvik
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	6
Pages of publication	3315 - 3323
a	11.6962 ± 0.001 Å
b	12.7639 ± 0.001 Å
c	12.7562 ± 0.001 Å
α	90°
β	112.592 ± 0.002°
γ	90°
Cell volume	1758.2 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
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	0.0498
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
261017 (current)	2021-01-17	cif/ Adding structures of 7242104, 7242105 via cif-deposit CGI script.	7242104.cif