Crystallography Open Database

Information card for entry 4336942

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Structure parameters

Formula	C26 H38 F6 Fe N4 O6 S2
Calculated formula	C26 H38 F6 Fe N4 O6 S2
SMILES	[Fe]123(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[N](CC[N]3(Cc3[n]2cccc3)CC(C)(C)C)(Cc2[n]1cccc2)CC(C)(C)C
Title of publication	C-H Oxidation by H2O2 and O2 Catalyzed by a Non-Heme Iron Complex with a Sterically Encumbered Tetradentate N-Donor Ligand
Authors of publication	Qiao Zhang; John D. Gorden; Christian R. Goldsmith
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13546 - 13554
a	30.947 ± 0.015 Å
b	14.85 ± 0.007 Å
c	23.242 ± 0.011 Å
α	90°
β	107.758 ± 0.009°
γ	90°
Cell volume	10172 ± 8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.1444
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1807
Weighted residual factors for all reflections included in the refinement	0.2276
Goodness-of-fit parameter for all reflections included in the refinement	0.969
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336942.cif
179472	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/69.	4336942.cif
102996	2014-02-24	cif/ Adding structures of 4336942 via cif-deposit CGI script.	4336942.cif