Information card for entry 4131477

Structure parameters

• Formula: C36 H34
• Calculated formula: C36 H34
• SMILES: C1(=C2C(=C(c3cc(ccc23)C)c2c(cc(cc2C)C)C)c2c1cc(C)cc2)c1c(cc(cc1C)C)C
• 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: 22.1584 ± 0.0008 Å
• b: 8.1173 ± 0.0003 Å
• c: 15.404 ± 0.0005 Å
• α: 90°
• β: 108.436 ± 0.002°
• γ: 90°
• Cell volume: 2628.46 ± 0.16 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No