Crystallography Open Database

Information card for entry 4304764

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Coordinates	4304764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43.5 H74 B Fe N4 S3
Calculated formula	C41 H68 B Fe N4 S3
SMILES	[Fe]12([N](=NN=[N]1C13CC4CC(CC(C1)C4)C3)C13CC4CC(CC(C1)C4)C3)[S](C[B](c1ccccc1)(C[S]2C(C)(C)C)CSC(C)(C)C)C(C)(C)C
Title of publication	Monovalent Iron in a Sulfur-Rich Environment
Authors of publication	Michael T. Mock; Codrina V. Popescu; Glenn P. A. Yap; William G. Dougherty; Charles G. Riordan
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	1889 - 1891
a	41.193 ± 0.008 Å
b	12.235 ± 0.003 Å
c	19.8 ± 0.004 Å
α	90°
β	103.623 ± 0.006°
γ	90°
Cell volume	9698 ± 4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4304764.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304764.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304764.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4304764.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304764.cif