Information card for entry 7112215

Structure parameters

• Formula: C92 H20 S8
• Calculated formula: C92 H20 S8
• Title of publication: Supramolecular association behavior of a strong C60 receptor with conjugated pentacene and tetrathiafulvalene moieties in solution and in the solid state
• Authors of publication: Zhongmin Zhou; Yunke Qin; Wei Xu; Daoben Zhu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4082
• a: 15.613 ± 0.003 Å
• b: 16.742 ± 0.003 Å
• c: 21.236 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5550.9 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.2419
• Weighted residual factors for all reflections included in the refinement: 0.2442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No