Information card for entry 4128025

Structure parameters

• Formula: C46 H34
• Calculated formula: C46 H34
• SMILES: c1(c2cccc3c2c2c4c5c(c6cccc(c(c7cccc3c27)c2c(cc(cc2C)C)C)c46)cccc15)c1c(cc(cc1C)C)C
• Title of publication: Open-Shell and Antiaromatic Character Induced by the Highly Symmetric Geometry of the Planar Heptalene Structure: Synthesis and Characterization of a Nonalternant Isomer of Bisanthene.
• Authors of publication: Konishi, Akihito; Horii, Koki; Shiomi, Daisuke; Sato, Kazunobu; Takui, Takeji; Yasuda, Makoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 26
• Pages of publication: 10165 - 10170
• a: 8.21746 ± 0.00018 Å
• b: 24.3054 ± 0.0005 Å
• c: 7.85743 ± 0.00016 Å
• α: 90°
• β: 107.053 ± 0.002°
• γ: 90°
• Cell volume: 1500.36 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0466
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No