Information card for entry 4034043

Structure parameters

• Formula: C36 H36
• Calculated formula: C36 H36
• SMILES: [C@H]12[C@H]3c4c(cccc4)[C@@H]([C@H](c4c1cccc4)c1c2cc(cc1)C(C)(C)C)c1c3ccc(c1)C(C)(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: 13.8935 ± 0.0015 Å
• b: 7.9659 ± 0.0009 Å
• c: 11.9709 ± 0.0013 Å
• α: 90°
• β: 93.358 ± 0.001°
• γ: 90°
• Cell volume: 1322.6 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.79942 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No