Crystallography Open Database

Information card for entry 4510360

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Structure parameters

Formula	C20 H23 F6 Fe N2 O3 S2
Calculated formula	C20 H23 F6 Fe N2 O3 S2
SMILES	C1(=Cc2[n](c(c(C)s2)C)[Fe]2([n]3c(C=C(C(F)(F)F)O2)sc(c3C)C)(O1)OC(C)(C)C)C(F)(F)F
Title of publication	Monomeric Iron Heteroarylalkenolates: Structural Design Concepts and Investigations on Their Application in Chemical Vapor Deposition
Authors of publication	Fornalczyk, Gregor; Valldor, Martin; Mathur, Sanjay
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	4
Pages of publication	1811
a	8.1848 ± 0.0013 Å
b	10.8195 ± 0.0017 Å
c	14.7741 ± 0.0019 Å
α	76.019 ± 0.017°
β	86.053 ± 0.018°
γ	70.005 ± 0.017°
Cell volume	1192.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	0.847
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4510360.cif
179650	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/03.	4510360.cif
109056	2014-04-07	cif/ Adding structures of 4510359, 4510360 via cif-deposit CGI script.	4510360.cif