Information card for entry 7121030

Structure parameters

• Common name: Bis-viologen Naphthalenediimide
• Formula: C72 H70 F24 N6 O4 P4
• Calculated formula: C72 H70 F24 N6 O4 P4
• SMILES: c12c3cc(c4c2c(C(=O)N(C4=O)CCCC)cc(c1C(=O)N(C3=O)CCCC)[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccccc1)[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].Cc1ccccc1C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].Cc1ccccc1C
• Title of publication: Electron sponge from naphthalenediimide-viologen conjugates: water-stable, highly electron-deficient polyions with 1 V potential window.
• Authors of publication: Shukla, Jyoti; Ajayakumar, M. R.; Kumar, Yogendra; Mukhopadhyay, Pritam
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 900 - 903
• a: 10.1462 ± 0.0006 Å
• b: 25.7133 ± 0.0016 Å
• c: 14.7858 ± 0.001 Å
• α: 90°
• β: 108.371 ± 0.003°
• γ: 90°
• Cell volume: 3660.9 ± 0.4 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 2 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: 0.1068
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.2001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No