Crystallography Open Database

Information card for entry 4308101

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Structure parameters

Formula	C21 H32 F6 Fe N6 O6 S2
Calculated formula	C21 H32 F6 Fe N6 O6 S2
SMILES	[Fe]123([n]4c5[C@H]([NH]1CCC[NH]2CCC[NH]3[C@H](c4ccc5)C)C)([N]#CC)[N]#CC.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Fe]123([n]4c5[C@@H]([NH]1CCC[NH]2CCC[NH]3[C@@H](c4ccc5)C)C)([N]#CC)[N]#CC.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Synthesis and Catalytic Properties in Olefin Epoxidation of Novel Iron(II) Complexes with Pyridine-Containing Macrocycles Bearing an Aminopropyl Pendant Arm
Authors of publication	Sonia Taktak; Wanhua Ye; Aida M. Herrera; Elena V. Rybak-Akimova
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	2929 - 2942
a	10.397 ± 0.0008 Å
b	12.4925 ± 0.0012 Å
c	13.2344 ± 0.001 Å
α	81.333 ± 0.002°
β	70.966 ± 0.001°
γ	65.525 ± 0.001°
Cell volume	1478.7 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0723
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1577
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4308101.cif
179119	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/81.	4308101.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308101.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308101.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4308101.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308101.cif