Information card for entry 4134367

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 ų
• 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 Fobs: No