Crystallography Open Database

Information card for entry 4328439

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Structure parameters

Formula	C36 H69 Fe3 N3 O S3 Si6
Calculated formula	C36 H69 Fe3 N3 O S3 Si6
SMILES	[Fe]12([S]([Fe]3([S]([Fe]([S]1c1ccccc1)([O]23)N([Si](C)(C)C)[Si](C)(C)C)c1ccccc1)N([Si](C)(C)C)[Si](C)(C)C)c1ccccc1)N([Si](C)(C)C)[Si](C)(C)C
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	14.621 ± 0.002 Å
b	15.555 ± 0.003 Å
c	23.629 ± 0.004 Å
α	82.513 ± 0.005°
β	87.754 ± 0.007°
γ	77.228 ± 0.005°
Cell volume	5196 ± 1.5 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	0.0643
Weighted residual factors for all reflections included in the refinement	0.1975
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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.	4328439.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4328439.cif
77405	2013-03-26	cif/ Adding structures of 4328439 via cif-deposit CGI script.	4328439.cif