Crystallography Open Database

Information card for entry 4324688

Preview

Coordinates	4324688.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C108 H88 Cl4 Fe12 N8 O56
Calculated formula	C108 H88 Cl4 Fe12 N8 O56
SMILES	O1C(c2ccccc2)=[O][Fe]2345[OH][Fe]6781[O]2[Fe]129([OH]%10[Fe]%11%12%13%14[O]=C(O[Fe]%15%16%17%18[n]%19c(C(=CC%20c%21cccc[n]%21[Fe]%21%22([OH]1)([O]=%20)OC(=[O][Fe]1%20([n]%23c(C(=CC(c%24cccc[n]7%24)=[O]8)O1)cccc%23)(OC(=[O][Fe]17%10([OH]9[Fe]8([OH]2%11)([O]=C(O[Fe]29%10([n]%11c(C(=CC%23c%24cccc[n]%24[Fe]([O]=C(O%16)c%16ccccc%16)([OH]%17)([O]%12%18)([O]=%23)[OH]7)O2)cccc%11)[O]=C(O[Fe]2([n]7ccccc7C(C=C(c7[n]4cccc7)O5)=[O]2)([OH]%13)([OH]9)[O]8%10)c2ccccc2)c2ccccc2)([OH]%141)[OH]6)[O]%21%20)c1ccccc1)[OH]%22)c1ccccc1)O%15)cccc%19)c1ccccc1)[O]=C(O3)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Microwave-Assisted Synthesis of a Ferrimagnetic Dodecanuclear Iron(III) Complex with a Fe4(OH)4 Cubane Core
Authors of publication	Jia-Ping Tong; Feng Shao; Jun Tao; Rong-Bin Huang; Lan-Sun Zheng
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	2067 - 2069
a	31.9811 ± 0.0013 Å
b	31.9811 ± 0.0013 Å
c	14.657 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	14991 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1983
Residual factor for significantly intense reflections	0.0954
Weighted residual factors for significantly intense reflections	0.2345
Weighted residual factors for all reflections included in the refinement	0.2887
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71073 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.	4324688.cif
179349	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 4/32/46.	4324688.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324688.cif
42918	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4324688 via cif-deposit CGI script.	4324688.cif