Crystallography Open Database

Information card for entry 4344581

Preview

Coordinates	4344581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 F3 Fe N4 O3 P S3
Calculated formula	C34 H34 F3 Fe N4 O3 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	11.49 ± 0.0003 Å
b	21.1626 ± 0.0005 Å
c	14.9493 ± 0.0004 Å
α	90°
β	90.076 ± 0.001°
γ	90°
Cell volume	3635.04 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
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	0.0456
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
175513 (current)	2016-02-04	cif/ Adding structures of 4344581 via cif-deposit CGI script.	4344581.cif