Information card for entry 4126561

Structure parameters

• Formula: C66 H36
• Calculated formula: C66 H36
• SMILES: c12c(c3c(c4c1c1c(c5c4ccc4ccccc54)c4ccccc4cc1)c1c(c4c3ccc3ccccc43)c3ccccc3cc1)c1c(c3c2ccc2ccccc32)c2ccccc2cc1
• Title of publication: Synthesis, Structures, and Properties of Hexapole Helicenes: Assembling Six [5]Helicene Substructures into Highly Twisted Aromatic Systems.
• Authors of publication: Hosokawa, Tomoka; Takahashi, Yusuke; Matsushima, Tomoya; Watanabe, Soichiro; Kikkawa, Shoko; Azumaya, Isao; Tsurusaki, Akihiro; Kamikawa, Ken
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 13.472 ± 0.006 Å
• b: 14.483 ± 0.006 Å
• c: 15.234 ± 0.006 Å
• α: 104.171 ± 0.004°
• β: 105.935 ± 0.003°
• γ: 110.081 ± 0.006°
• Cell volume: 2488 ± 1.8 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1069
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No