Information card for entry 1562395

Structure parameters

• Formula: C54 H50 O4
• Calculated formula: C54 H50 O4
• SMILES: c1(c2C3c4c(cccc4C(c2ccc1)C1c2c(C3c3c(cccc13)C#CC(O)(C)C)c(ccc2)C#CC(O)(C)C)C#CC(O)(C)C)C#CC(O)(C)C.c1ccccc1
• Title of publication: Hydrogen-Bond-Induced Selectivity of a Head-to-Head Photo- Dimerization of Dialkynylanthracene ‒ Access to Tetra Lewis Acids
• Authors of publication: Niermeier, Philipp; Maibom, Kristina; Lamm, Jan-Hendrik; Neumann, Beate; Stammler, Georg; Mitzel, Norbert Werner
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 11.1578 ± 0.0003 Å
• b: 11.0555 ± 0.0003 Å
• c: 17.2821 ± 0.0004 Å
• α: 90°
• β: 98.594 ± 0.002°
• γ: 90°
• Cell volume: 2107.9 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No