Crystallography Open Database

Information card for entry 1550468

Preview

Coordinates	1550468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H8 F20 Ga N4 O2
Calculated formula	C44 H8 F20 Ga N4 O2
SMILES	[Ga]123(O)([OH2])[n]4c5=C(c6n3c(C(=c3[n]1c(cc3)C(=c1n2c(=C(c4cc5)c2c(F)c(F)c(F)c(F)c2F)cc1)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)cc6)c1c(F)c(F)c(F)c(F)c1F
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	14.0662 ± 0.0018 Å
b	5.607 ± 0.0008 Å
c	26.055 ± 0.003 Å
α	90°
β	95.056 ± 0.005°
γ	90°
Cell volume	2046.9 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1550468.cif