Crystallography Open Database

Information card for entry 4134369

Preview

Coordinates	4134369.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-phenyl-8-(N-methylpyrid-4-ylium)naphthalene hexafluorophosphate
Chemical name	1-phenyl-8-(N-methylpyrid-4-ylium)naphthalene hexafluorophosphate
Formula	C22 H18 F6 N P
Calculated formula	C22 H18 F6 N P
SMILES	[P](F)(F)(F)(F)(F)[F-].[n+]1(ccc(cc1)c1cccc2cccc(c12)c1ccccc1)C
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	12.6866 ± 0.0005 Å
b	8.5079 ± 0.0004 Å
c	18.5222 ± 0.0008 Å
α	90°
β	99.9723 ± 0.0008°
γ	90°
Cell volume	1969.01 ± 0.15 Å³
Cell temperature	113 ± 1 K
Ambient diffraction temperature	113 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	1.262
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
249207 (current)	2020-03-10	cif/ Adding structures of 4134369 via cif-deposit CGI script.	4134369.cif