Information card for entry 4125283

Structure parameters

• Formula: C162 H76
• Calculated formula: C161.5 H76
• Title of publication: Synthesis of Cycloparaphenyleneacetylene via Alkyne Metathesis: C70 Complexation and Copper-Free Triple Click Reaction.
• Authors of publication: Lee, Semin; Chénard, Etienne; Gray, Danielle L.; Moore, Jeffrey S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 42
• Pages of publication: 13814
• a: 43.9606 ± 0.001 Å
• b: 24.3886 ± 0.0007 Å
• c: 9.838 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10547.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.261
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No