Information card for entry 4034047

Structure parameters

• Formula: C44 H52
• Calculated formula: C44 H52
• SMILES: [C@H]12c3c([C@H](c4c1cccc4)[C@@H]1c4c([C@H]2c2c1cc(c(c2)CC(C)C)CC(C)C)cccc4)cc(c(c3)CC(C)C)CC(C)C
• 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: 13.0562 ± 0.0004 Å
• b: 14.1031 ± 0.0004 Å
• c: 22.1469 ± 0.0006 Å
• α: 82.25 ± 0.001°
• β: 74.037 ± 0.001°
• γ: 62.82 ± 0.001°
• Cell volume: 3487.58 ± 0.18 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: 0.0565
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No