Crystallography Open Database

Information card for entry 4339390

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Structure parameters

Common name	[Fe2(O2CArTol)4(MesPhSCH2py)]
Formula	C105 H90 Cl Fe2 N O8 S
Calculated formula	C105 H90 Cl Fe2 N O8 S
Title of publication	Influence of steric hindrance on the core geometry and sulfoxidation chemistry of carboxylate-rich diiron(II) complexes.
Authors of publication	Reisner, Erwin; Abikoff, Tanya C.; Lippard, Stephen J.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	24
Pages of publication	10229 - 10240
a	24.7949 ± 0.0018 Å
b	26.2886 ± 0.0019 Å
c	13.7704 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	8975.9 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
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.	4339390.cif
179496	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 4/33/93.	4339390.cif
117303	2014-06-14	cif/ Adding structures of 4339382, 4339383, 4339384, 4339385, 4339386, 4339387, 4339388, 4339389, 4339390, 4339391, 4339392, 4339393 via cif-deposit CGI script.	4339390.cif