Crystallography Open Database

Information card for entry 4125212

Preview

Coordinates	4125212.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	eishl04
Formula	C56 H72 Cl16 Fe2 N2 S8
Calculated formula	C56 H72 Cl16 Fe2 N2 S8
SMILES	c12c(c(Cl)c(c(c1Cl)Cl)Cl)S[Fe]13(S2)Sc2c([S]1[Fe]14(Sc5c(c(c(c(c5Cl)Cl)Cl)Cl)S1)Sc1c([S]34)c(c(c(c1Cl)Cl)Cl)Cl)c(c(c(c2Cl)Cl)Cl)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Catalytic Light-Driven Generation of Hydrogen from Water by Iron Dithiolene Complexes.
Authors of publication	Lv, Hongjin; Ruberu, T Purnima A; Fleischauer, Valerie E.; Brennessel, William W.; Neidig, Michael L.; Eisenberg, Richard
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	36
Pages of publication	11654 - 11663
a	13.9394 ± 0.0008 Å
b	18.7636 ± 0.0011 Å
c	15.3821 ± 0.0009 Å
α	90°
β	115.958 ± 0.0012°
γ	90°
Cell volume	3617.3 ± 0.4 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	6
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	0.0884
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1494
Weighted residual factors for all reflections included in the refinement	0.1732
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
187900 (current)	2016-11-06	cif/ Updating files of 4125209, 4125210, 4125211, 4125212 Original log message: Adding full bibliography for 4125209--4125212.cif.	4125212.cif
186134	2016-09-06	cif/ Adding structures of 4125209, 4125210, 4125211, 4125212 via cif-deposit CGI script.	4125212.cif