Crystallography Open Database

Information card for entry 4133810

Preview

Coordinates	4133810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Cl2 Co N6 O
Calculated formula	C21 H20 Cl2 Co N6 O
SMILES	[Co]123(Cl)[n]4c(Nc5[n]3c(c3[n]1c(Nc1[n]2cccc1)ccc3)ccc5)cccc4.[Cl-].OC
Title of publication	Electrocatalytic Hydrogen Evolution with a Cobalt Complex Bearing Pendant Proton Relays: Acid Strength and Applied Potential Govern Mechanism and Stability.
Authors of publication	Queyriaux, Nicolas; Sun, Dongyue; Fize, Jennifer; Pecaut, Jacques; Field, Martin J.; Chavarot-Kerlidou, Murielle; Artero, Vincent
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	8.4314 ± 0.0009 Å
b	10.6619 ± 0.0009 Å
c	11.7732 ± 0.0012 Å
α	86.398 ± 0.008°
β	89.55 ± 0.008°
γ	83.366 ± 0.008°
Cell volume	1049.19 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
245402 (current)	2019-12-20	cif/ Adding structures of 4133810 via cif-deposit CGI script.	4133810.cif