Information card for entry 1559827

Structure parameters

• Formula: C61.5 H44.5 F10.5 N9 O11.5 S3.5
• Calculated formula: C61.5 H44.5 F10.5 N9 O11.5 S3.5
• Title of publication: Supramolecular-induced regiocontrol over the photochemical [4 + 4] cyclodimerization of NHC- or azole-substituted anthracenes.
• Authors of publication: Bai, Sha; Ma, Li-Li; Yang, Tao; Wang, Fang; Wang, Li-Feng; Hahn, F. Ekkehardt; Wang, Yao-Yu; Han, Ying-Feng
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2165 - 2171
• a: 8.0294 ± 0.0008 Å
• b: 19.1408 ± 0.0016 Å
• c: 19.9693 ± 0.0018 Å
• α: 90°
• β: 94.97 ± 0.003°
• γ: 90°
• Cell volume: 3057.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1876
• Weighted residual factors for all reflections included in the refinement: 0.2131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No