Information card for entry 4517250

Structure parameters

• Chemical name: bis(12cH-4,8,12-trioxa-12c-phosphadibenzo[cd,mn]pyren-12c-one) C60 fullerene toluene solvate
• Formula: C103 H26 O8 P2
• Calculated formula: C103 H26 O8 P2
• Title of publication: Putting Fullerenes in Their Place: Cocrystallizing C60 and C70 with Phosphangulene Chalcogenides
• Authors of publication: Alice Heskia; Thierry Maris; James D. Wuest
• Journal of publication: Crystal growth and Design
• Year of publication: 2019
• Journal volume: 19
• Pages of publication: 5418
• a: 10.0466 ± 0.0003 Å
• b: 22.0937 ± 0.0006 Å
• c: 13.3309 ± 0.0004 Å
• α: 90°
• β: 96.709 ± 0.001°
• γ: 90°
• Cell volume: 2938.75 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0718
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes