Crystallography Open Database

Information card for entry 4117947

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Structure parameters

Formula	C38 H12 F20 Fe N6 O4
Calculated formula	C38 H12 F20 Fe N6 O4
Title of publication	Hydrogen Generation Catalyzed by Fluorinated Diglyoxime-Iron Complexes at Low Overpotentials
Authors of publication	Michael J. Rose; Harry B. Gray; Jay R. Winkler
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8310 - 8313
a	8.0084 ± 0.0003 Å
b	21.0943 ± 0.0008 Å
c	11.4508 ± 0.0004 Å
α	90°
β	100.991 ± 0.002°
γ	90°
Cell volume	1898.92 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.0534
Goodness-of-fit parameter for all reflections included in the refinement	2.186
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117947.cif
211332	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4117947.cif
178950	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117947.cif
75090	2013-03-07	cif/ Adding structures of 4117947 via cif-deposit CGI script.	4117947.cif