Crystallography Open Database

Information card for entry 4344580

Preview

Coordinates	4344580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 F3 Fe N2 O6 P S3
Calculated formula	C20 H24 F3 Fe N2 O6 P S3
Title of publication	Mononuclear, Dinuclear, and Trinuclear Iron Complexes Featuring a New Monoanionic SNS Thiolate Ligand.
Authors of publication	Das, Uttam K.; Daifuku, Stephanie L.; Gorelsky, Serge I.; Korobkov, Ilia; Neidig, Michael L.; Le Roy, Jennifer J.; Murugesu, Muralee; Baker, R. Tom
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	2
Pages of publication	987 - 997
a	10.6895 ± 0.0005 Å
b	11.2318 ± 0.0005 Å
c	11.5933 ± 0.0005 Å
α	74.39 ± 0.003°
β	85.483 ± 0.003°
γ	75.255 ± 0.003°
Cell volume	1296.35 ± 0.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1591
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
175512 (current)	2016-02-04	cif/ Adding structures of 4344580 via cif-deposit CGI script.	4344580.cif