Information card for entry 4131478

Structure parameters

• Formula: C72.5 H69 Cl
• Calculated formula: C72.5 H69 Cl
• Title of publication: Synthesis and Characterization of Dibenzo[a,f]pentalene: Harmonization of the Antiaromatic and Singlet Biradical Character.
• Authors of publication: Konishi, Akihito; Okada, Yui; Nakano, Motohiro; Sugisaki, Kenji; Sato, Kazunobu; Takui, Takeji; Yasuda, Makoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 43
• Pages of publication: 15284 - 15287
• a: 8.05357 ± 0.00015 Å
• b: 16.8194 ± 0.0003 Å
• c: 21.1151 ± 0.0004 Å
• α: 77.4803 ± 0.0007°
• β: 89.0213 ± 0.0007°
• γ: 79.9661 ± 0.0007°
• Cell volume: 2748.82 ± 0.09 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: 0.0674
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No