Information card for entry 4131476

Structure parameters

• Formula: C50 H62 Li2 O4
• Calculated formula: C50 H62 Li2 O4
• SMILES: [O]1(CCCC1)[Li]1234([c]5([c]671[c]12([c]23cccc[c]452)[c]23[c](cccc3)([Li]3126([O]1CCCC1)[O]1CCCC1)[c]37c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[O]1CCCC1
• 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: 24.1978 ± 0.0008 Å
• b: 13.0182 ± 0.0004 Å
• c: 15.5051 ± 0.0006 Å
• α: 90°
• β: 120.318 ± 0.0014°
• γ: 90°
• Cell volume: 4216.3 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• 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: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No