Crystallography Open Database

Information card for entry 4134368

Preview

Coordinates	4134368.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,8-di(N-methylpyrid-4-ylium)naphthalene hexafluorophosphate
Chemical name	1,8-di(N-methylpyrid-4-ylium)naphthalene hexafluorophosphate
Formula	C24 H23 F12 N3 P2
Calculated formula	C24 H23 F12 N3 P2
SMILES	[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n+]1(ccc(cc1)c1cccc2cccc(c12)c1cc[n+](cc1)C)C.N#CC
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	27.9293 ± 0.0013 Å
b	10.4396 ± 0.0005 Å
c	18.2519 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5321.7 ± 0.4 Å³
Cell temperature	113 ± 1 K
Ambient diffraction temperature	113 ± 1 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1452
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.672
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
250444 (current)	2020-04-07	cif/4 Fixing Z values and formulae	4134368.cif
249206	2020-03-10	cif/ Adding structures of 4134368 via cif-deposit CGI script.	4134368.cif