Crystallography Open Database

Information card for entry 1551866

Preview

Coordinates	1551866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H39 Cu3 N8 O16.5
Calculated formula	C40 H39 Cu3 N8 O16.5
SMILES	[Cu]12(OC(=O)c3[n]2c(ccc3)C(=O)O1)[O]=C1O[Cu]23(OC(=O)c4[n]3c(ccc4)C(=O)O2)[n]2c1cccc2C(=O)O[Cu]12([N]34CC[NH+](CC3)CC4)OC(=O)c3[n]2c(ccc3)C(O1)=[O][Cu]12(OC(=O)c3[n]2c(ccc3)C(=O)O1)[O]=C1O[Cu]23(OC(=O)c4[n]3c(ccc4)C(=O)O2)[n]2c1cccc2C(=O)O[Cu]12([N]34CC[NH+](CC3)CC4)OC(=O)c3[n]2c(ccc3)C(O1)=O.[NH+]12CCN(CC1)CC2.O.[NH+]12CCN(CC1)CC2
Title of publication	Copper Coordination Polymer Electrocatalyst for Strong Hydrogen Evolution Reaction Activity in Neutral Medium: Influence of Coordination Environment and Network Structure
Authors of publication	Muthukumar, P.; Moon, Dohyun; Anthony, Philip Philip
Journal of publication	Catalysis Science & Technology
Year of publication	2019
a	16.471 ± 0.003 Å
b	13.801 ± 0.003 Å
c	18.659 ± 0.004 Å
α	90°
β	91.86 ± 0.03°
γ	90°
Cell volume	4239.3 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1653
Weighted residual factors for all reflections included in the refinement	0.1736
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.6 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279031 (current)	2022-11-07	cif/1 Fixing some Z values and formulae.	1551866.cif
216502	2019-06-25	cif/ Adding structures of 1551866, 1551867, 1551868, 1551869, 1551870, 1551871 via cif-deposit CGI script.	1551866.cif