Information card for entry 7118062

Structure parameters

• Formula: C62 H30 Al2 Cl2 F72 O10 S2
• Calculated formula: C62 H30 Al2 Cl2 F72 O10 S2
• Title of publication: Isolation and crystal structure of a dithiophene dication: controlling covalent connection and disconnection with temperature and phase
• Authors of publication: Ningning Yuan; Zaichao Zhang; Xingyong Wang; Xinping Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 16714
• a: 11.7515 ± 0.0012 Å
• b: 24.273 ± 0.003 Å
• c: 30.087 ± 0.003 Å
• α: 90°
• β: 99.776 ± 0.002°
• γ: 90°
• Cell volume: 8457.5 ± 1.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2025
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No