Information card for entry 4037407

Structure parameters

• Formula: C47 H36
• Calculated formula: C47 H36
• SMILES: c12c3c(c(c4ccccc4)c4c5c3c3c(c(c5C=C(C4)C(C)(C)C)c4ccccc4)cccc3)cc(c1cccc2)c1ccccc1
• Title of publication: Spin-Delocalization in a Helical Open-Shell Hydrocarbon.
• Authors of publication: Ravat, Prince; Ribar, Peter; Rickhaus, Michel; Häussinger, Daniel; Neuburger, Markus; Juríček, Michal
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12303 - 12317
• a: 26.5471 ± 0.0007 Å
• b: 10.0841 ± 0.0003 Å
• c: 27.9848 ± 0.0008 Å
• α: 90°
• β: 119.013 ± 0.002°
• γ: 90°
• Cell volume: 6551.5 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.0397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1027
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No