Information card for entry 7110016

Structure parameters

• Common name: C70 ET benzene
• Formula: C86 H14 S8
• Calculated formula: C86 H14 S8
• SMILES: c12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c1c1c%22c3c3c5c8c5c8c9c%12c%15c9c8c8c5c3c%22c3c8c(c%169)c(c3c%211)c%17%20)c1c%19c3c(c%14%18)c5c8c3c3c1c2c1c3c2c8c(c%11c%135)c(c2c6c41)c7%10.S1C(=C2SC3=C(SCCS3)S2)SC2=C1SCCS2.c1ccccc1
• Title of publication: Orientational variation, solvate composition and molecular flexibility in well-ordered cocrystals of the fullerene C70 with bis(ethylenedithio)tetrathiafulvalene
• Authors of publication: Kamran B. Ghiassi; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10721
• a: 17.371 ± 0.005 Å
• b: 13.622 ± 0.004 Å
• c: 21.418 ± 0.006 Å
• α: 90°
• β: 106.801 ± 0.003°
• γ: 90°
• Cell volume: 4852 ± 2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No