Crystallography Open Database

Information card for entry 2241149

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Structure parameters

Chemical name	Bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')(tetrahydrofuran-κ<i>O</i>)(trifluoromethanesulfonato-κ<i>O</i>)iron(III)
Formula	C15 H22 F3 Fe O8 S
Calculated formula	C15 H22 F3 Fe O8 S
Title of publication	Crystal structure of bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')(tetrahydrofuran-κ<i>O</i>)(trifluoromethanesulfonato-κ<i>O</i>)iron(III)
Authors of publication	Richers, Casseday P.; Bertke, Jeffery A.; Rauchfuss, Thomas B.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	10
Pages of publication	1165 - 1168
a	15.0118 ± 0.0008 Å
b	8.4523 ± 0.0004 Å
c	15.9842 ± 0.0009 Å
α	90°
β	100.451 ± 0.002°
γ	90°
Cell volume	1994.5 ± 0.18 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2241149.cif 2241149.hkl
181912	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11.	2241149.cif 2241149.hkl
158397	2015-09-26	cif/ hkl/ Adding structures of 2241149 via cif-deposit CGI script.	2241149.cif 2241149.hkl