Crystallography Open Database

Information card for entry 4328438

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Structure parameters

Formula	C48 H92 Fe4 N4 S4 Si8
Calculated formula	C48 H92 Fe4 N4 S4 Si8
SMILES	C[Si](C)(N([Fe]12[N]([Fe]32([S]1c1ccccc1)[S](c1ccccc1)[Fe]12([N]([Fe]2(N([Si](C)(C)C)[Si](C)(C)C)[S]1c1ccccc1)([Si](C)(C)C)[Si](C)(C)C)[S]3c1ccccc1)([Si](C)(C)C)[Si](C)(C)C)[Si](C)(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	9.3519 ± 0.0014 Å
b	12.756 ± 0.002 Å
c	14.818 ± 0.002 Å
α	82.532 ± 0.006°
β	78.884 ± 0.005°
γ	81.637 ± 0.005°
Cell volume	1706.6 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4328438.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.	4328438.cif
77404	2013-03-26	cif/ Adding structures of 4328438 via cif-deposit CGI script.	4328438.cif