Information card for entry 1559823

Structure parameters

• Formula: C20 H14 N4
• Calculated formula: C20 H14 N4
• SMILES: c1nccn1c1cc2cc3ccc(cc3cc2cc1)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: 15.8604 ± 0.0011 Å
• b: 11.0803 ± 0.0008 Å
• c: 9.0716 ± 0.0006 Å
• α: 90°
• β: 109.9 ± 0.002°
• γ: 90°
• Cell volume: 1499.03 ± 0.18 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185.01 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No