Crystallography Open Database

Information card for entry 4127229

Preview

Coordinates	4127229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H70 B F4 Fe2 N5.5 O0.5 S4
Calculated formula	C81 H70 B F4 Fe2 N5.5 O0.5 S4
Title of publication	A Non-Heme Diiron Complex for (Electro)catalytic Reduction of Dioxygen: Tuning the Selectivity through Electron Delivery.
Authors of publication	Wang, Lianke; Gennari, Marcello; Cantú Reinhard, Fabián G; Gutiérrez, Javier; Morozan, Adina; Philouze, Christian; Demeshko, Serhiy; Artero, Vincent; Meyer, Franc; de Visser, Sam P.; Duboc, Carole
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	20
Pages of publication	8244 - 8253
a	15.999 ± 0.003 Å
b	17.341 ± 0.004 Å
c	25.848 ± 0.005 Å
α	90°
β	106.54 ± 0.03°
γ	90°
Cell volume	6874 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.062
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.144
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
223190 (current)	2019-11-04	cif/ Updating files of 4127229 Original log message: Adding full bibliography for 4127229.cif.	4127229.cif
215080	2019-05-13	cif/ Adding structures of 4127229 via cif-deposit CGI script.	4127229.cif