Information card for entry 1550250

Structure parameters

• Chemical name: C3 cyclo-tris-[5]helicene
• Formula: C252 H264 O48
• Calculated formula: C234 H228 O48
• Title of publication: Cyclic tris-[5]helicenes with single and triple twisted Möbius topologies and Möbius aromaticity.
• Authors of publication: Naulet, Guillaume; Sturm, Ludmilla; Robert, Antoine; Dechambenoit, Pierre; Röhricht, Fynn; Herges, Rainer; Bock, Harald; Durola, Fabien
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 48
• Pages of publication: 8930 - 8936
• a: 19.45 ± 0.002 Å
• b: 33.881 ± 0.004 Å
• c: 34.509 ± 0.004 Å
• α: 90°
• β: 103.592 ± 0.005°
• γ: 90°
• Cell volume: 22104 ± 4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1603
• Residual factor for significantly intense reflections: 0.1449
• Weighted residual factors for significantly intense reflections: 0.3497
• Weighted residual factors for all reflections included in the refinement: 0.3592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No