Crystallography Open Database

Information card for entry 7241052

Preview

Coordinates	7241052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H7 Fe2 N O8 S2
Calculated formula	C16 H7 Fe2 N O8 S2
SMILES	[Fe]12([Fe]3([S]1[C@H]1[C@@H]([S]23)C(=O)N(C1=O)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Revisiting the photochemical synthesis of [FeFe]-hydrogenase mimics: reaction optimization, mechanistic study and electrochemical behaviour
Authors of publication	Aguado, Sergio; Casarrubios, Luis; Ramírez de Arellano, Carmen; Sierra, Miguel A.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	50
Pages of publication	29855 - 29867
a	13.23734 ± 0.00018 Å
b	7.41493 ± 0.0001 Å
c	18.8284 ± 0.0002 Å
α	90°
β	92.6332 ± 0.0012°
γ	90°
Cell volume	1846.13 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0354
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
258070 (current)	2020-10-06	cif/ Updating files of 7241052 Original log message: Adding full bibliography for 7241052.cif.	7241052.cif
255292	2020-08-13	cif/ Adding structures of 7241052 via cif-deposit CGI script.	7241052.cif