Crystallography Open Database

Information card for entry 4121444

Preview

Coordinates	4121444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H67 Fe2 N7 O3 S4
Calculated formula	C51 H67 Fe2 N7 O3 S4
SMILES	[Fe]123([Fe]4(S1)(S2)Sc1ccccc1c1ccccc1S4)[n]1c([nH]c2c1cccc2)C(c1ccccc1)=c1n3c2ccccc2[nH]1.O=CN(C)C.O=CN(C)C.[N+](CC)(CC)(CC)CC.CCOCC
Title of publication	Fast Proton-Coupled Electron Transfer Observed for a High-Fidelity Structural and Functional [2Fe-2S] Rieske Model.
Authors of publication	Albers, Antonia; Demeshko, Serhiy; Dechert, Sebastian; Saouma, Caroline T.; Mayer, James M.; Meyer, Franc
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	10
Pages of publication	3946 - 3954
a	10.2488 ± 0.0004 Å
b	15.4826 ± 0.0007 Å
c	17.6402 ± 0.0007 Å
α	73.265 ± 0.003°
β	81.038 ± 0.003°
γ	88.624 ± 0.003°
Cell volume	2647.2 ± 0.2 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0733
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
179016 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/14.	4121444.cif
107781	2014-03-22	cif/ Adding structures of 4121442, 4121443, 4121444 via cif-deposit CGI script.	4121444.cif