Information card for entry 4517248

Structure parameters

• Chemical name: 12cH-4,8,12-trioxa-12c-phosphadibenzo[cd,mn]pyrene-12c-thione C60 fullerene carbon disulfide
• Formula: C79 H9 O3 P S3
• Calculated formula: C79 H9 O3 P S3
• SMILES: c12c3c4c5c6c1c1c7c8c6c6c9c%10c8c8c7c7c%11c%12c8c8c%10c%10c%13c%14c8c%12c8c%12c%14c%14c%15c%16c%12c%12c%17c%18c%16c%16c(c3c%18c3c2c1c7c(c%173)c%11c8%12)c4c1c(c%15%16)c(c(c1c56)c9%10)c%13%14.S=P12c3c4Oc5c1c(Oc1c2c(Oc3ccc4)ccc1)ccc5.S=C=S
• 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: 13.0898 ± 0.0008 Å
• b: 14.0998 ± 0.0009 Å
• c: 13.3595 ± 0.0008 Å
• α: 90°
• β: 118.467 ± 0.003°
• γ: 90°
• Cell volume: 2167.6 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes