Crystallography Open Database

Information card for entry 4336678

Preview

Coordinates	4336678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 Fe4 N Na O18
Calculated formula	C24 H28 Fe4 N Na O18
SMILES	[Fe]123([Fe]45([Fe]1([N]35[Fe]24(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[Na]1234([O](C)CC[O]1CC[O]2C)[O](C)CC[O]3CC[O]4C
Title of publication	Electrocatalytic Hydrogen Evolution from Water by a Series of Iron Carbonyl Clusters
Authors of publication	An D. Nguyen; M. Diego Rail; Maheswaran Shanmugam; James C. Fettinger; Louise A. Berben
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12847 - 12854
a	11.5279 ± 0.0006 Å
b	25.3852 ± 0.0009 Å
c	12.2121 ± 0.0005 Å
α	90°
β	93.929 ± 0.003°
γ	90°
Cell volume	3565.3 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 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	0.1238
Residual factor for significantly intense reflections	0.1016
Weighted residual factors for significantly intense reflections	0.2744
Weighted residual factors for all reflections included in the refinement	0.293
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179469 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/66.	4336678.cif
102685	2014-02-21	cif/ Adding structures of 4336678 via cif-deposit CGI script.	4336678.cif