Information card for entry 1551080

Structure parameters

• Common name: Triethyldiphosphonium NDI direduced
• Chemical name: 'N,N-dibenzyl-2,6-triethyldiphosphonium-naphthalene-l,4,5,8-tetracarboxylic acid bisimide' ?
• Formula: C40 H46 N2 O4 P2
• Calculated formula: C40 H46 N2 O4 P2
• SMILES: [P+](CC)(c1cc2C(=O)N(C(=O)c3c2c2c(C(=O)N(C(=O)c12)Cc1ccccc1)cc3[P+](CC)(CC)CC)Cc1ccccc1)(CC)CC
• 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: 18.1243 ± 0.0013 Å
• b: 12.7829 ± 0.001 Å
• c: 19.6169 ± 0.0019 Å
• α: 90°
• β: 117.061 ± 0.002°
• γ: 90°
• Cell volume: 4047.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No