Information card for entry 7113813

Structure parameters

• Formula: C70 H40 N2
• Calculated formula: C70 H40 N2
• SMILES: C1(=C(C#CC#CC(=C(C#Cc2ccccc2)C#Cc2ccccc2)C#CC#CC(=C(C#Cc2ccccc2)C#Cc2ccccc2)C#CC#C1)C#Cc1ccc(cc1)N(C)C)C#Cc1ccc(cc1)N(C)C
• Title of publication: Donor-substituted peralkynylated "radiaannulenes": novel all-carbon macrocycles with an intense intramolecular charge-transfer
• Authors of publication: Mitzel, Frieder; Boudon, Corinne; Gisselbrecht, Jean-Paul; Seiler, Paul; Gross, Maurice; Diederich, François
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 14
• Pages of publication: 1634 - 1635
• a: 13.6643 ± 0.0005 Å
• b: 14.0449 ± 0.0006 Å
• c: 15.9105 ± 0.0008 Å
• α: 66.12 ± 0.01°
• β: 68.03 ± 0.01°
• γ: 83.06 ± 0.01°
• Cell volume: 2587.6 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103767
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No