Information card for entry 4122397

Structure parameters

• Common name: Bis-phosphonium-Naphthalenediimide Mono-tetraphenylborate radical cation
• Formula: C86 H78 B N2 O4 P2
• Calculated formula: C86 H78 B N2 O4 P2
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12c(cc3c4c1c(cc(c4C(=O)N(C3=O)CCCCCC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(C2=O)CCCCCC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 29.158 ± 0.003 Å
• b: 15.807 ± 0.0017 Å
• c: 20.093 ± 0.002 Å
• α: 90°
• β: 127.454 ± 0.003°
• γ: 90°
• Cell volume: 7351.7 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No