Information card for entry 4036014

Structure parameters

• Formula: C38 H22
• Calculated formula: C38 H22
• SMILES: c12c3c4ccccc4ccc3ccc1c1cc3ccccc3cc1c1ccc3ccc4ccccc4c3c21
• Title of publication: Origin of the Preferential Formation of Helicenes in Mallory Photocyclizations. Temperature as a Tool to Influence Reaction Regiochemistry.
• Authors of publication: Weber, J.; Clennan, E. L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 817 - 830
• a: 17.1899 ± 0.0009 Å
• b: 16.7466 ± 0.001 Å
• c: 8.1097 ± 0.0005 Å
• α: 90°
• β: 91.91 ± 0.002°
• γ: 90°
• Cell volume: 2333.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1244
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1492
• 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