Information card for entry 7118829

Structure parameters

• Formula: C24 H12
• Calculated formula: C24 H12
• SMILES: C1#CC=CC#CC#CC=CC#CC#CC=CC#C1.c1ccccc1
• Title of publication: [18]Annulene put into a new perspective.
• Authors of publication: Lungerich, Dominik; Nizovtsev, Alexey V.; Heinemann, Frank W.; Hampel, Frank; Meyer, Karsten; Majetich, George; Schleyer, Paul V. R.; Jux, Norbert
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 25
• Pages of publication: 4710 - 4713
• a: 21.6492 ± 0.0002 Å
• b: 21.6492 ± 0.0002 Å
• c: 14.6312 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6857.47 ± 0.13 ų
• Cell temperature: 173.1 ± 0.6 K
• Ambient diffraction temperature: 173.1 ± 0.6 K
• Number of distinct elements: 2
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No