Information card for entry 4517251

Structure parameters

• Chemical name: 12cH-4,8,12-trioxa-12c-phosphadibenzo[cd,mn]pyren-12c-one C60 fullerene chlorobenzene solvate
• Formula: C84 H14 Cl O4 P
• Calculated formula: C84 H14 Cl O4 P
• 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: 10.0298 ± 0.0004 Å
• b: 22.4623 ± 0.0008 Å
• c: 10.197 ± 0.0004 Å
• α: 90°
• β: 96.888 ± 0.002°
• γ: 90°
• Cell volume: 2280.73 ± 0.15 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes