Crystallography Open Database

Information card for entry 1554610

Preview

Coordinates	1554610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 F12 N6 Ni P2
Calculated formula	C26 H28 F12 N6 Ni P2
SMILES	[Ni]12345[n]6ccccc6C[N]2(Cc2[n]4cccc2)CC[N]5(Cc2[n]1cccc2)Cc1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Electrochemical reduction of carbon dioxide with a molecular polypyridyl nickel complex
Authors of publication	Lieske, Lauren E.; Rheingold, Arnold L.; Machan, Charles W.
Journal of publication	Sustainable Energy & Fuels
Year of publication	2018
Journal volume	2
Journal issue	6
Pages of publication	1269
a	13.8699 ± 0.0006 Å
b	17.1455 ± 0.0007 Å
c	14.2982 ± 0.0008 Å
α	90°
β	100.97 ± 0.002°
γ	90°
Cell volume	3338.1 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0902
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation probe	x-ray
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
237418 (current)	2019-11-24	cif/ Adding structures of 1554610 via cif-deposit CGI script.	1554610.cif