Crystallography Open Database

Information card for entry 4513843

Preview

Coordinates	4513843.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H5 B F20 Fe2 O6 S2
Calculated formula	C36 H5 B F20 Fe2 O6 S2
SMILES	[Fe]123([H][Fe]41([S]2c1ccccc1[S]34)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Protonation/Reduction of Carbonyl-Rich Diiron Complexes and the Direct Observation of Triprotonated Species: Insights into the Electrocatalytic Mechanism of Hydrogen Formation
Authors of publication	Liu, Yu-Chiao; Chu, Kai-Ti; Huang, Yi-Lan; Hsu, Cheng-Huey; Lee, Gene-Hsiang; Tseng, Mei-Chun; Chiang, Ming-Hsi
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	4
Pages of publication	2559
a	16.0418 ± 0.0006 Å
b	20.9445 ± 0.0008 Å
c	23.0959 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	7759.9 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0902
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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
181413 (current)	2016-04-04	cif/ Updating files of 4513842, 4513843, 4513844, 4513845 Original log message: Adding full bibliography for 4513842--4513845.cif.	4513843.cif
178250	2016-03-18	cif/ Adding structures of 4513843 via cif-deposit CGI script.	4513843.cif