Information card for entry 4034046

Structure parameters

• Formula: C44 H52
• Calculated formula: C44 H52
• SMILES: CCCCc1cc2[C@H]3[C@@H]4c5c(cc(CCCC)c(CCCC)c5)[C@H]([C@@H](c2cc1CCCC)c1c3cccc1)c1c4cccc1
• Title of publication: Synthesis and Photodimerization of 2- and 2,3-Disubstituted Anthracenes: Influence of Steric Interactions and London Dispersion on Diastereoselectivity.
• Authors of publication: Geiger, Thomas; Haupt, Anne; Maichle-Mössmer, Cäcilia; Schrenk, Claudio; Schnepf, Andreas; Bettinger, Holger F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10120 - 10135
• a: 9.7346 ± 0.0002 Å
• b: 10.0564 ± 0.0002 Å
• c: 10.2632 ± 0.0002 Å
• α: 106.851 ± 0.001°
• β: 109.506 ± 0.001°
• γ: 105.474 ± 0.001°
• Cell volume: 829.51 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No