Information card for entry 1551078

Structure parameters

• Common name: Triethyldiphosphonium NDI dication
• Chemical name: 'N,N-dibenzyl-2,6-triethyldiphosphonium-naphthalene-l,4,5,8-tetracarboxylic acid bisimide-bis-tetrafluoroborate' ?
• Formula: C40 H46 B2 F8 N2 O4 P2
• Calculated formula: C40 H46 B2 F8 N2 O4 P2
• SMILES: [B](F)(F)(F)[F-].c1(cc2c3c(C(=O)N(C2=O)Cc2ccccc2)c(cc2c3c1C(=O)N(C2=O)Cc1ccccc1)[P+](CC)(CC)CC)[P+](CC)(CC)CC.[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: 9.2333 ± 0.0006 Å
• b: 10.316 ± 0.0007 Å
• c: 11.4148 ± 0.0008 Å
• α: 94.362 ± 0.003°
• β: 91.419 ± 0.002°
• γ: 116.416 ± 0.003°
• Cell volume: 968.83 ± 0.12 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: 0.0499
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No