Information card for entry 1559829

Structure parameters

• Formula: C28 H18 N4
• Calculated formula: C28 H18 N4
• SMILES: c1nc2ccccc2n1c1cc2cc3c(cc(n4cnc5ccccc45)cc3)cc2cc1
• 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: 6.4661 ± 0.0011 Å
• b: 8.1703 ± 0.0013 Å
• c: 10.3854 ± 0.0017 Å
• α: 69.264 ± 0.005°
• β: 78.354 ± 0.005°
• γ: 79.8 ± 0.006°
• Cell volume: 499.2 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 179.98 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No