Crystallography Open Database

Information card for entry 4105606

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Structure parameters

Formula	C38 H52 Cl2 F6 Fe N4 O8 S2
Calculated formula	C38 H52 Cl2 F6 Fe N4 O8 S2
Title of publication	O2 Activation by Bis(imino)pyridine Iron(II)-Thiolate Complexes
Authors of publication	Yosra M. Badiei; Maxime A. Siegler; David P. Goldberg
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	1274 - 1277
a	16.9302 ± 0.0004 Å
b	11.4976 ± 0.0002 Å
c	24.1945 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4709.62 ± 0.19 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	0.948
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4105606.cif
178802	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/56.	4105606.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105606.cif
52365	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105606 via cif-deposit CGI script.	4105606.cif