Information card for entry 7112214

Structure parameters

• Formula: C33 H22 Cl2 S8
• Calculated formula: C33 H22 Cl2 S8
• SMILES: ClCCl.S1CCSC2=C1SC(S2)=C1c2cc3ccccc3cc2C(c2cc3ccccc3cc12)=C1SC2=C(S1)SCCS2
• 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: 8.1706 ± 0.0016 Å
• b: 17.012 ± 0.003 Å
• c: 23.309 ± 0.005 Å
• α: 90°
• β: 91.9 ± 0.03°
• γ: 90°
• Cell volume: 3238.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.09
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No