Crystallography Open Database

Information card for entry 4515225

Preview

Coordinates	4515225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 Cu6 N12 O0 S6
Calculated formula	C30 H30 Cu6 N12 S6
SMILES	[Cu]123[Cu]456[Cu]7([S]1c1[n]6ccc(n1)C)[S]1[Cu]689[Cu]([S]([Cu]6([S]4c4[n]3c(C)ccn4)[n]3c([S]28)ccnc3C)c2[n]9ccc(n2)C)([S]5c2[n]7c(ccn2)C)[n]2c1nccc2C
Title of publication	Zn‒H+ Battery, Versatile Energy Conversion Equipment for Electricity Generation and H2 Production Simultaneously
Authors of publication	Wang, XiaoXuan; Xu, XinXin; Liu, Ning; Shi, Fa-Nian; Shi, GuiMei
Journal of publication	ACS Sustainable Chemistry & Engineering
Year of publication	2019
Journal volume	7
Journal issue	12
Pages of publication	10979
a	18.5028 ± 0.0007 Å
b	11.5294 ± 0.0005 Å
c	20.0879 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4285.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1925
Weighted residual factors for all reflections included in the refinement	0.2012
Goodness-of-fit parameter for all reflections included in the refinement	1.426
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
220325 (current)	2019-10-29	cif/ Adding structures of 4515225 via cif-deposit CGI script.	4515225.cif