Information card for entry 4517252

Structure parameters

• Chemical name: tris(12cH-4,8,12-trioxa-12c-phosphadibenzo[cd,mn]pyren-12c-one) C60 fullerene 1,2-xylene solvate
• Formula: C138 H57 O12 P3
• Calculated formula: C138 H57 O12 P3
• 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: 27.1567 ± 0.0014 Å
• b: 13.6785 ± 0.0007 Å
• c: 27.0976 ± 0.0013 Å
• α: 90°
• β: 119.191 ± 0.0019°
• γ: 90°
• Cell volume: 8787.4 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1291
• Residual factor for significantly intense reflections: 0.1029
• Weighted residual factors for significantly intense reflections: 0.2865
• Weighted residual factors for all reflections included in the refinement: 0.3189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No