Information card for entry 1562401

Structure parameters

• Formula: C52 H52 O5
• Calculated formula: C48 H44 O4
• SMILES: OC(C)(C)C#Cc1c2C3c4c(cccc4C(C4c5c(cccc5C3c3c4c(ccc3)C#CC(O)(C)C)C#CC(O)(C)C)c2ccc1)C#CC(O)(C)C
• 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: 9.8376 ± 0.0005 Å
• b: 11.0362 ± 0.0007 Å
• c: 11.1225 ± 0.0006 Å
• α: 89.252 ± 0.005°
• β: 66.881 ± 0.005°
• γ: 74.852 ± 0.005°
• Cell volume: 1066.53 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 99.95 ± 0.1 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: 0.0659
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No