Information card for entry 4122398

Structure parameters

• Common name: Bis-phosphonium Naphthalenediimide bis-tetrafluoroborate
• Formula: C62 H58 B2 F8 N2 O4 P2
• Calculated formula: C62 H58 B2 F8 N2 O4 P2
• SMILES: [B](F)(F)(F)[F-].c12c([P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc3c4c1c(cc(c4C(=O)N(C3=O)CCCCCC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(C2=O)CCCCCC.[B](F)(F)(F)[F-]
• Title of publication: Extraordinary stability of naphthalenediimide radical ion and its ultra-electron-deficient precursor: strategic role of the phosphonium group.
• Authors of publication: Kumar, Sharvan; Ajayakumar, M. R.; Hundal, Geeta; Mukhopadhyay, Pritam
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 34
• Pages of publication: 12004 - 12010
• a: 11.263 ± 0.003 Å
• b: 12.13 ± 0.004 Å
• c: 12.624 ± 0.005 Å
• α: 105.577 ± 0.005°
• β: 101.089 ± 0.003°
• γ: 110.247 ± 0.005°
• Cell volume: 1479 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No