Crystallography Open Database

Information card for entry 4324478

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Coordinates	4324478.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe4(N-p-Tol)4(SMes)4, monoclinic form
Formula	C64 H72 Fe4 N4 S4
Calculated formula	C64 H72 Fe4 N4 S4
SMILES	[Fe]12345([Fe]6789([Fe]%10%111([Fe]26(Sc1c(cc(cc1C)C)C)([N]37c1ccc(cc1)C)([N]9%10c1ccc(cc1)C)[N]5%11c1ccc(cc1)C)(Sc1c(cc(cc1C)C)C)[N]48c1ccc(cc1)C)Sc1c(cc(cc1C)C)C)Sc1c(cc(cc1C)C)C
Title of publication	Iron-Mediated Hydrazine Reduction and the Formation of Iron-Arylimide Heterocubanes
Authors of publication	Michael J. Zdilla; Atul K. Verma; Sonny C. Lee
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	1551 - 1562
a	20.7971 ± 0.0005 Å
b	11.4905 ± 0.0003 Å
c	24.962 ± 0.0006 Å
α	90°
β	91.5564 ± 0.0011°
γ	90°
Cell volume	5962.9 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0938
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
179347 (current)	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 4/32/44.	4324478.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324478.cif
41186	2012-03-12	../uploads/cif-deposit/cod/cif Adding structures of 4324478 via cif-deposit CGI script.	4324478.cif