Information card for entry 4517254

Structure parameters

• Chemical name: 12cH-4,8,12-trioxa-12Λ5-phosphadibenzo[cd,mn]pyrene-12c-thione C70 fullerene carbon disulfide
• Formula: C89 H9 O3 P S3
• Calculated formula: C89 H9 O3 P S3
• SMILES: S=P12c3c4Oc5c2c(Oc2c1c(Oc3ccc4)ccc2)ccc5.C(=S)=S.c12c3c4c5c6c1c1c7c8c6c6c9c%10c8c8c%11c7c7c%12c1c2c1c2c%12c%12c%13c7c%11c7c%11c%13c%13c%14c%15c%16c%17c%18c(c%11%15)c7c8c%10c%18c7c9c8c9c(c%177)c7c%16c%14c%10c%11c7c7c9c(c8c56)c4c4c7c%11c(c2c%10c%12%13)c1c34
• 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: 13.2521 ± 0.0015 Å
• b: 14.4547 ± 0.0015 Å
• c: 25.261 ± 0.003 Å
• α: 90°
• β: 90.153 ± 0.006°
• γ: 90°
• Cell volume: 4838.9 ± 0.9 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: 0.1001
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2402
• Weighted residual factors for all reflections included in the refinement: 0.247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes