Information card for entry 2243608

Structure parameters

• Chemical name: Benzo[1,2-<i>c</i>:3,4-<i>c</i>':5,6-<i>c</i>'']trithiophene‒\ buckminsterfullerene‒toluene
• Formula: C79 H14 S3
• Calculated formula: C79 H14 S3
• Title of publication: Crystal structures of two charge‒transfer complexes of benzo[1,2-<i>c</i>:3,4-<i>c</i>':5,6-<i>c</i>'']trithiophene (<i>D</i>~3<i>h~</i>-BTT)
• Authors of publication: Qin, Qian; Mague, Joel T.; Gould, Haley E.; Vasquez, Samuel E.; Heyer, Anthony E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1573 - 1577
• a: 10.0139 ± 0.0006 Å
• b: 17.4327 ± 0.001 Å
• c: 13.0286 ± 0.0008 Å
• α: 90°
• β: 108.816 ± 0.002°
• γ: 90°
• Cell volume: 2152.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes