Crystallography Open Database

Information card for entry 1532454

Preview

Coordinates	1532454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H28 Fe N2 O6 S2
Calculated formula	C15 H28 Fe N2 O6 S2
SMILES	[Fe]12345[S](CC[N]65CCC[N]4(CC[S]1CC(=O)O2)CC6)CC(=O)O3.OC.OC
Title of publication	The ligand unwrapping/rewrapping pathway that exchanges metals in S-acetylated, hexacoordinate N2S2O2complexes
Authors of publication	Denny, J. A.; Foley, W. S.; Todd, A. D.; Darensbourg, M. Y.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	7079
a	7.486 ± 0.007 Å
b	8.04 ± 0.008 Å
c	16.74 ± 0.016 Å
α	78.165 ± 0.013°
β	82.235 ± 0.013°
γ	86.603 ± 0.013°
Cell volume	976.6 ± 1.6 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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 all reflections	0.0814
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1555
Weighted residual factors for all reflections included in the refinement	0.1647
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
170963 (current)	2015-12-09	cif/ Updating files of 1532452, 1532453, 1532454, 1532455, 1532456 Original log message: Adding full bibliography for 1532452--1532456.cif.	1532454.cif
158173	2015-09-19	cif/ Adding structures of 1532452, 1532453, 1532454, 1532455, 1532456 via cif-deposit CGI script.	1532454.cif