Crystallography Open Database

Information card for entry 4326662

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Structure parameters

Formula	C48 H54 B2 F8 Fe4 N6 S4
Calculated formula	C48 H54 B2 F8 Fe4 N6 S4
Title of publication	Self-Assembly and Redox Modulation of the Cavity Size of an Unusual Rectangular Iron Thiolate Aryldiisocyanide Metallocyclophane
Authors of publication	Pei-Chin Lin; Hsing-Yin Chen; Po-Yu Chen; Ming-Hsi Chiang; Michael Y. Chiang; Ting-Shen Kuo; Sodio C. N. Hsu
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	10825 - 10834
a	14.1668 ± 0.0008 Å
b	15.917 ± 0.0008 Å
c	23.6224 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	5326.7 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
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.	4326662.cif
179369	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 4/32/66.	4326662.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326662.cif
49436	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4326662 via cif-deposit CGI script.	4326662.cif