Information card for entry 4517247

Structure parameters

• Chemical name: 12cH-4,8,12-trioxa-12c-phosphadibenzo[cd,mn]pyrene-12c-selenone C60 fullerene carbon disulfide
• Formula: C79 H9 O3 P S2 Se
• Calculated formula: C79 H9 O3 P S2 Se
• SMILES: c12c3c4c5c6c1c1c7c8c6c6c9c%10c8c8c%11c%12c%10c%10c9c9c%13c%14c%10c%10c%12c%12c%15c%16c%10c%14c%10c%14c%16c%16c%15c%15c(c%11%12)c(c78)c7c1c2c1c(c%157)c%16c2c1c3c1c(c%142)c%10c%13c(c41)c9c56.[Se]=P12c3c4Oc5c2c(Oc2c1c(Oc3ccc4)ccc2)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: 13.0971 ± 0.0004 Å
• b: 14.1629 ± 0.0004 Å
• c: 13.3737 ± 0.0004 Å
• α: 90°
• β: 118.41 ± 0.0011°
• γ: 90°
• Cell volume: 2181.95 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes