Crystallography Open Database

Information card for entry 4321645

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Structure parameters

Formula	C2 H12 F6 Fe O12 S2
Calculated formula	C2 H12 F6 Fe O12 S2
SMILES	C(S(=O)(=O)[O-])(F)(F)F.[Fe]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].C(S(=O)(=O)[O-])(F)(F)F
Title of publication	Iron(II) Triflate Salts as Convenient Substitutes for Perchlorate Salts: Crystal Structures of [Fe(H2O)6](CF3SO3)2 and Fe(MeCN)4(CF3SO3)2
Authors of publication	Karl S. Hagen
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	5867 - 5869
a	18.6643 ± 0.0019 Å
b	6.9289 ± 0.0008 Å
c	6.5958 ± 0.0009 Å
α	90°
β	104.917 ± 0.009°
γ	90°
Cell volume	824.24 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4321645.cif
179319	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/16.	4321645.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321645.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321645.cif
19409	2011-05-09	../uploads/cif-deposit/cod/cif Adding structures of 4321645 via cif-deposit CGI script.	4321645.cif