Information card for entry 4126069

Structure parameters

• Formula: C62 H56
• Calculated formula: C62 H56
• SMILES: c12c3c4cc(c1cccc2c(c3c1c2c3c(c(c1)c1ccc(cc1)C(C)(C)C)cccc3c(c42)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1ccc(cc1)C(C)(C)C
• Title of publication: π-Extended and Curved Anti-Aromatic Polycyclic Hydrocarbons.
• Authors of publication: Liu, Junzhi; Ma, Ji; Zhang, Ke; Ravat, Prince; Machata, Peter; Avdoshenko, Stanislav M.; Hennersdorf, Felix; Komber, Hartmut; Pisula, Wojciech; Weigand, Jan J.; Popov, Alexey A.; Berger, Reinhard; Müllen, Klaus; Feng, Xinliang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 15.4981 ± 0.0017 Å
• b: 9.1422 ± 0.0007 Å
• c: 15.922 ± 0.0012 Å
• α: 90°
• β: 98.939 ± 0.01°
• γ: 90°
• Cell volume: 2228.5 ± 0.3 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No