Information card for entry 1571709

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: 9.742 ± 0.002 Å
• b: 15.56 ± 0.004 Å
• c: 30.552 ± 0.012 Å
• α: 90°
• β: 93.27 ± 0.04°
• γ: 90°
• Cell volume: 4624 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1197
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No