Information card for entry 4517246

Structure parameters

• Chemical name: 12cH-4,8,12-trioxa-12c-phosphadibenzo[cd,mn]pyrene-12c-selenone C60 fullerene chlorobenzene solvate
• Formula: C162 H23 Cl O6 P2 Se2
• Calculated formula: C162 H23 Cl O6 P2 Se2
• 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: 15.7484 ± 0.0005 Å
• b: 13.2732 ± 0.0004 Å
• c: 42.7568 ± 0.0013 Å
• α: 90°
• β: 98.284 ± 0.002°
• γ: 90°
• Cell volume: 8844.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.2034
• Residual factor for significantly intense reflections: 0.1393
• Weighted residual factors for significantly intense reflections: 0.333
• Weighted residual factors for all reflections included in the refinement: 0.3816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes