Information card for entry 2240155

Structure parameters

• Chemical name: 5,6-[(1<i>R</i>,10<i>S</i>)-2,9-Dioxatricyclo[8.6.0^3,8^.0^11,16^]hexadecane-1,10-diyl]-(C~60~‒I~h~)[5,6]fullerene methanedithione 0.1-solvate
• Formula: C74.1 H10 O2 S0.21
• Calculated formula: C74.1033 H10 O2 S0.206
• Title of publication: Crystal structure of the 4~+~2 cycloadduct of photooxidized anthracene and C~60~ fullerene
• Authors of publication: Bortel, Gábor; Kováts, Éva; Oszlányi, Gábor; Pekker, Sándor
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 444 - 446
• a: 22.6657 ± 0.00013 Å
• b: 22.6657 ± 0.00013 Å
• c: 14.24938 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7320.39 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No