Crystallography Open Database

Information card for entry 1550466

Preview

Coordinates	1550466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H32 Cl0 F20 Ga N4 O5
Calculated formula	C52 H33 F20 Ga N4 O5
SMILES	c12=C(c3ccc4C(=c5ccc6C(=c7ccc8=C(c(cc1)[n]2[Ga](n34)(n78)([n]56)([OH]C)OC)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.CO.C(C)OCC.CO
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	14.3965 ± 0.0006 Å
b	25.5948 ± 0.001 Å
c	13.8025 ± 0.0006 Å
α	90°
β	93.422 ± 0.001°
γ	90°
Cell volume	5076.8 ± 0.4 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	0.0992
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.1796
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	1550466.cif