Crystallography Open Database

Information card for entry 7710491

Preview

Coordinates	7710491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H40 Fe3 N2 O4 P2 S2
Calculated formula	C50 H40 Fe3 N2 O4 P2 S2
SMILES	[Fe]123([Fe]([S]1c1ccc(N)cc1)([S]2c1ccc(N)cc1)([P]([c]12[Fe]456789%10([c]%11([P]3(c3ccccc3)c3ccccc3)[cH]4[cH]5[cH]6[cH]7%11)[cH]1[cH]8[cH]9[cH]2%10)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O]
Title of publication	Biomimics of [FeFe]-hydrogenases incorporating redox-active ligands: synthesis, redox properties and spectroelectrochemistry of diiron-dithiolate complexes with ferrocenyl-diphosphines as Fe4S4 surrogates
Authors of publication	Orton, Georgia R. F.; Ghosh, Shishir; Alker, Lucy; Sarker, Jagodish C.; Pugh, David; Richmond, Michael G.; Hartl, František; Hogarth, Graeme
Journal of publication	Dalton Transactions
Year of publication	2022
a	12.2873 ± 0.0006 Å
b	12.698 ± 0.0006 Å
c	18.6853 ± 0.0009 Å
α	79.137 ± 0.004°
β	74.698 ± 0.004°
γ	83.481 ± 0.004°
Cell volume	2755.3 ± 0.2 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	0.0661
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1228
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
276057 (current)	2022-06-16	cif/ Adding structures of 7710489, 7710490, 7710491 via cif-deposit CGI script.	7710491.cif