Crystallography Open Database

Information card for entry 4328441

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Structure parameters

Formula	C66 H112 Fe4 N4 O2 S2 Si8
Calculated formula	C66 H112 Fe4 N4 O2 S2 Si8
SMILES	[Fe]123(N([Si](C)(C)C)[Si](C)(C)C)[S](c4c(cccc4c4ccccc4)c4ccccc4)[Fe](N([Si](C)(C)C)[Si](C)(C)C)[O]2[Fe]21(N([Si](C)(C)C)[Si](C)(C)C)[O]3[Fe](N([Si](C)(C)C)[Si](C)(C)C)[S]2c1c(cccc1c1ccccc1)c1ccccc1.CCCCCC
Title of publication	Oxido-Bridged Di-, Tri-, and Tetra-Nuclear Iron Complexes Bearing Bis(trimethylsilyl)amide and Thiolate Ligands
Authors of publication	Shun Ohta; Saori Yokozawa; Yasuhiro Ohki; Kazuyuki Tatsumi
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2645 - 2651
a	12.6761 ± 0.0012 Å
b	13.1696 ± 0.0008 Å
c	13.2939 ± 0.001 Å
α	65.161 ± 0.004°
β	81.878 ± 0.004°
γ	84.077 ± 0.005°
Cell volume	1991.4 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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 significantly intense reflections	0.0289
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4328441.cif
179387	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/84.	4328441.cif
77407	2013-03-26	cif/ Adding structures of 4328441 via cif-deposit CGI script.	4328441.cif