Information card for entry 4517253

Structure parameters

• Chemical name: 12cH-4,8,12-trioxa-12c-phosphadibenzo[cd,mn]pyrene-12c-thione C60 fullerene 1,3-xylene solvate
• Formula: C86 H19 O3 P S
• Calculated formula: C86 H19 O3 P S
• SMILES: c12c3c4c5c6c1c1c7c8c6c6c9c%10c8c8c%11c%12c%10c%10c%13c%14c%12c%12c%15c%16c%14c%14c%17c%18c%16c%16c%19c%20c%18c%18c(c3c%20c3c2c1c1c(c%193)c(c%15%16)c(c%11%12)c1c78)c4c1c(c56)c(c(c1c%17%18)c%13%14)c9%10.S=P12c3c4Oc5c1c(Oc1c2c(Oc3ccc4)ccc1)ccc5.c1(cccc(c1)C)C
• 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: 13.0855 ± 0.0006 Å
• b: 13.4725 ± 0.0007 Å
• c: 15.6662 ± 0.0007 Å
• α: 76.899 ± 0.003°
• β: 87.109 ± 0.003°
• γ: 61.864 ± 0.002°
• Cell volume: 2367 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes