Information card for entry 4134585

Structure parameters

• Formula: C80 H52 O4
• Calculated formula: C80 H52 O4
• Title of publication: Kinetic Control in the Synthesis of a Möbius Tris((ethynyl)[5]helicene) Macrocycle Using Alkyne Metathesis.
• Authors of publication: Moore, Jeffrey S.; Jiang, Xing; Laffoon, Summer D.; Chen, Dandan; Pérez-Estrada, Salvador; Danis, Andrew S.; Rodríguez-López, Joaquín; Garcia-Garibay, Miguel A; Zhu, Jun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 16.279 ± 0.0003 Å
• b: 17.6696 ± 0.0003 Å
• c: 19.8265 ± 0.0003 Å
• α: 90°
• β: 101.277 ± 0.0005°
• γ: 90°
• Cell volume: 5592.86 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0554
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No