Information card for entry 4128027

Structure parameters

• Formula: C46 H36 O2
• Calculated formula: C46 H36 O2
• SMILES: OC1(c2cccc3c4cccc5C(O)(c6c7C(=C(c45)c23)c2c1cccc2c7ccc6)c1c(cc(cc1C)C)C)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: 8.3096 ± 0.0002 Å
• b: 13.4671 ± 0.0005 Å
• c: 13.8293 ± 0.0004 Å
• α: 93.309 ± 0.003°
• β: 91.851 ± 0.002°
• γ: 91.515 ± 0.002°
• Cell volume: 1543.58 ± 0.08 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0503
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No