Information card for entry 2202456

Structure parameters

• Common name: C60 thiophene solvate
• Chemical name: fullerene thiophene disolvate
• Formula: C68 H8 S2
• Calculated formula: C68 H8 S2
• SMILES: c12c3c4c5c2c2c6c7c1c1c8c3c3c9c4c4c%10c5c5c2c2c6c6c%11c7c1c1c7c8c3c3c8c9c4c4c9c%10c5c5c2c2c6c6c%11c1c1c7c3c3c8c4c4c9c5c2c2c6c1c3c42.c1cccs1.c1cccs1
• Title of publication: C~60~ thiophene disolvate
• Authors of publication: Bond, Andrew D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1992 - o1993
• a: 10.03 ± 0.0009 Å
• b: 10.3536 ± 0.0006 Å
• c: 16.7649 ± 0.0013 Å
• α: 90°
• β: 98.817 ± 0.004°
• γ: 90°
• Cell volume: 1720.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1212
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2095
• Weighted residual factors for all reflections included in the refinement: 0.2271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes