Information card for entry 7132650

Structure parameters

• Common name: N-aryl-2-azaphenalenyl radical cation
• Chemical name: N-di(isopropyl)phenyl-5,8-di-tert-butyl-2-azaphenalenyl radical cation
• Formula: C32 H41 F6 N P
• Calculated formula: C32 H41 F6 N P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[N+]1(c2c(cccc2C(C)C)C(C)C)=Cc2c3c([CH]1)cc(cc3cc(c2)C(C)(C)C)C(C)(C)C
• Title of publication: <i>N</i>-2,6-Di(isopropyl)phenyl-2-azaphenalenyl radical cations.
• Authors of publication: Inoue, Takeru; Matsuura, Yuuka; Horii, Koki; Konishi, Akihito; Nishida, Jun-Ichi; Yasuda, Makoto; Kawase, Takeshi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 13
• Pages of publication: 1735 - 1738
• a: 11.0504 ± 0.0002 Å
• b: 11.3069 ± 0.0002 Å
• c: 13.576 ± 0.0003 Å
• α: 112.089 ± 0.002°
• β: 90.039 ± 0.002°
• γ: 102.919 ± 0.002°
• Cell volume: 1525.21 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.2083
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No