Crystallography Open Database

Information card for entry 4507438

Preview

Coordinates	4507438.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 Br Fe2 N O6 S2
Calculated formula	C14 H8 Br Fe2 N O6 S2
SMILES	[Fe]12([S]3CN(c4ccc(cc4)Br)C[S]1[Fe]23(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Electrochemical Hydrogen Production in Acidic Water by an Azadithiolate Bridged Synthetic Hydrogenese Mimic: Role of Aqueous Solvation in Lowering Overpotential
Authors of publication	Dey, Subal; Rana, Atanu; Dey, Somdatta Ghosh; Dey, Abhishek
Journal of publication	ACS Catalysis
Year of publication	2013
Journal volume	3
Journal issue	3
Pages of publication	429
a	7.6922 ± 0.0017 Å
b	10.824 ± 0.003 Å
c	11.227 ± 0.003 Å
α	74.383 ± 0.004°
β	86.307 ± 0.004°
γ	80.513 ± 0.005°
Cell volume	887.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	0.782
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
179610 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74.	4507438.cif
75474	2013-03-10	cif/ Adding structures of 4507438 via cif-deposit CGI script.	4507438.cif