Crystallography Open Database

Information card for entry 1550465

Preview

Coordinates	1550465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H15 Cl2 F20 Ga N4 O2
Calculated formula	C52 H15 Cl2 F20 Ga N4 O2
SMILES	[Ga]123(OC(=O)c4ccccc4)n4c5=C(c6[n]2c(=C(c2n3c(C(=c3[n]1c(C(=c4cc5)c1c(F)c(F)c(F)c(F)c1F)cc3)c1c(F)c(F)c(F)c(F)c1F)cc2)c1c(F)c(F)c(F)c(F)c1F)cc6)c1c(F)c(F)c(F)c(F)c1F.ClCCl
Title of publication	Electrocatalytic hydrogen evolution with gallium hydride and ligand-centered reduction
Authors of publication	Wang, Ni; Lei, Haitao; Zhang, Zongyao; Li, Jianfeng; Zhang, Wei; Cao, Rui
Journal of publication	Chemical Science
Year of publication	2019
a	13.125 ± 0.003 Å
b	17.799 ± 0.003 Å
c	21.46 ± 0.004 Å
α	90°
β	106.821 ± 0.007°
γ	90°
Cell volume	4798.8 ± 1.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
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	0.0769
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
213029 (current)	2019-01-13	cif/ Adding structures of 1550465, 1550466, 1550467, 1550468 via cif-deposit CGI script.	1550465.cif