Information card for entry 1551079

Structure parameters

• Common name: Triphenyldiphosphonium NDI dication
• Chemical name: 'N,N-di-2,6-diisopropylphenyl-2,6-triphenylldiphosphonium-naphthalene-l,4,5,8-tetracarboxylic acid bisimide-bis-tetrafluoroborate' ?
• Formula: C74 H66 B2 F8 N2 O4 P2
• Calculated formula: C74 H66 B2 F8 N2 O4 P2
• SMILES: [B](F)(F)(F)[F-].c12c(cc3C(=O)N(C(=O)c4c(cc(c1c34)C(=O)N(C2=O)c1c(cccc1C(C)C)C(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Doubly-Zwitterionic, Di-reduced, Highly Electron-Rich, Air-Stable Naphthalenediimides: Redox-Switchable Islands of Aromatic-Antiaromatic States
• Authors of publication: Mukhopadhyay, Pritam; Kumar, sharvan; Shukla, Jyoti; Mandal, Kalyanshis; Kumar, Yogendra; Prakash, Ravi; Ram, Panch
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.567 ± 0.0016 Å
• b: 17.559 ± 0.003 Å
• c: 15.777 ± 0.002 Å
• α: 90°
• β: 98.559 ± 0.004°
• γ: 90°
• Cell volume: 3168.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1548
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.1996
• Weighted residual factors for all reflections included in the refinement: 0.2258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No