Information card for entry 1559828

Structure parameters

• Formula: C40 H28 N8
• Calculated formula: C40 H28 N8
• SMILES: c1(cc2[C@H]3c4ccc(n5cncc5)cc4[C@@H](c2cc1)[C@@H]1c2cc(n4cncc4)ccc2[C@H]3c2c1ccc(n1cncc1)c2)n1cncc1
• 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: 9.2542 ± 0.0012 Å
• b: 15.7442 ± 0.0018 Å
• c: 9.9997 ± 0.0013 Å
• α: 90°
• β: 94.804 ± 0.004°
• γ: 90°
• Cell volume: 1451.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No