Information card for entry 1571708

Structure parameters

• Formula: C60 H67 N
• Calculated formula: C60 H67 N
• Title of publication: Difluorenoheteroles: Topological Control of π Conjugation in Diradicaloids and Mixed-Valence Radical Ions
• Authors of publication: Prajapati, Bibek; Kwenda, Tendai; Lis, Tadeusz; Chmielewski, Piotr Jan; Gomez Garcia, Carlos J.; Majewski, Marcin A.; Stępień, Marcin
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 9.141 ± 0.002 Å
• b: 16.305 ± 0.004 Å
• c: 16.996 ± 0.005 Å
• α: 105.22 ± 0.04°
• β: 91.86 ± 0.04°
• γ: 99.67 ± 0.03°
• Cell volume: 2401.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1595
• Residual factor for significantly intense reflections: 0.1176
• Weighted residual factors for significantly intense reflections: 0.3186
• Weighted residual factors for all reflections included in the refinement: 0.3408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No