Crystallography Open Database

Information card for entry 4134367

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Coordinates	4134367.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Lain33_nnBuDiPyNaph
Chemical name	N,N'-(n-butyl)-1,8-di(pyrid-4-ylium)naphtalene bis(hexafluorophosphate)
Formula	C26 H25 F12 N3 P2
Calculated formula	C26 H25 F12 N3 P2
SMILES	[P](F)(F)(F)(F)(F)[F-].[n+]12ccc(cc1)c1cccc3cccc(c13)c1cc[n+](cc1)CCCC2.[P](F)(F)(F)(F)(F)[F-].CC#N
Title of publication	Electron Storage System Based on a Two-Way Inversion of Redox Potentials.
Authors of publication	Gosset, Alexis; Wilbraham, Liam; Lachmanova, Stepanka Novakova; Sokolova, Romana; Dupeyre, Grégory; Tuyèras, Fabien; Ochsenbein, Philippe; Perruchot, Christian; Jacquot de Rouville, Henri-Pierre; Randriamahazaka, Hyacinthe; Pospisil, Lubomir; Ciofini, Ilaria; Hromadová, Magdaléna; Lainé, Philippe P
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	16.6714 ± 0.0007 Å
b	18.9511 ± 0.0008 Å
c	8.8285 ± 0.0004 Å
α	90°
β	96.389 ± 0.002°
γ	90°
Cell volume	2772 ± 0.2 Å³
Cell temperature	112 ± 1 K
Ambient diffraction temperature	112 ± 1 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0275
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0727
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation probe	x-ray
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
249205 (current)	2020-03-10	cif/ Adding structures of 4134367 via cif-deposit CGI script.	4134367.cif