Information card for entry 7213091

Structure parameters

• Formula: C32 H24
• Calculated formula: C32 H24
• SMILES: c1c2cccc1/C=C/c1ccccc1/C=C/c1cc(ccc1)/C=C/c1ccccc1/C=C/2
• Title of publication: Tetrabenzo[ab, f, jk,o][18]annulene: synthesis, crystal structure analysis, ab initio quantum-chemical studies of intermolecular interactions in the gas phase and in crystalline states, photodimerization and photopolymerization
• Authors of publication: Yu, Richeng; Yakimansky, Alexander; Voigt-Martin, Ingrid G.; Fetten, Michael; Schnorpfeil, C.; Schollmeyer, Dieter; Meier, Herbert
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 9
• Pages of publication: 1881
• a: 28.1031 ± 0.0012 Å
• b: 28.1031 ± 0.0012 Å
• c: 7.1509 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4891 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 2
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No