Information card for entry 4128026

Structure parameters

• Formula: C52 H46 B2 F8
• Calculated formula: C52 H46 B2 F8
• SMILES: [B](F)(F)(F)[F-].[c+]1(c2cccc3c4cccc5c4c(c4c6c(c7cccc([c+]5c5c(cc(cc5C)C(C)(C)C)C)c47)cccc16)c23)c1c(cc(C(C)(C)C)cc1C)C.[B](F)(F)(F)[F-]
• 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: 28.2664 ± 0.0009 Å
• b: 8.0077 ± 0.0002 Å
• c: 18.2814 ± 0.0005 Å
• α: 90°
• β: 90.756 ± 0.003°
• γ: 90°
• Cell volume: 4137.6 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No