Information card for entry 7249419

Structure parameters

• Common name: Naphthalenediimide-bis-methoxyphenylphosphonium
• Formula: C68 H70 B2 F8 N2 O10 P2
• Calculated formula: C68 H70 B2 F8 N2 O10 P2
• Title of publication: Unravelling the Intramolecular n→ σ* Interaction in Ultra-Electron Deficient Naphthalenediimides and their Radical Ions
• Authors of publication: Kumar, sharvan; Mandal, Kalyanshis; Ajayakumar, M. R.; Hundal, Geeta; Mukhopadhyay, Pritam
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2024
• a: 10.208 ± 0.0008 Å
• b: 12.3079 ± 0.0005 Å
• c: 13.6327 ± 0.0011 Å
• α: 92.111 ± 0.005°
• β: 94.947 ± 0.007°
• γ: 92.151 ± 0.005°
• Cell volume: 1703.8 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1305
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2728
• Weighted residual factors for all reflections included in the refinement: 0.3127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No