Information card for entry 7110015

Structure parameters

• Common name: 2C70 2ET CS2
• Formula: C80.5 H8 S9
• Calculated formula: C80.5 H8 S9
• SMILES: c12c3c4c5c6c1c1c7c2c2c8c3c3c9c4c4c5c5c%10c6c6c1c1c%11c7c7c2c2c8c8c3c3c9c9c4c4c5c5c%10c%10c6c1c1c6c%11c7c7c2c2c8c8c3c3c9c4c4c5c5c%10c1c1c6c7c2c2c8c3c4c5c12.C12=C(SCCS2)SC(=C2SC3=C(SCCS3)S2)S1.C(=S)=S
• 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: 10.4494 ± 0.0016 Å
• b: 21.949 ± 0.003 Å
• c: 40.981 ± 0.006 Å
• α: 90°
• β: 100.677 ± 0.004°
• γ: 90°
• Cell volume: 9236 ± 2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No