Information card for entry 4131479

Structure parameters

• Formula: C34 H32
• Calculated formula: C34 H32
• SMILES: c12[C@@H](C3=C(c4c([C@@H]3c3c(cc(cc3C)C)C)cccc4)c1cccc2)c1c(cc(cc1C)C)C.c12[C@H](C3=C(c4c([C@H]3c3c(cc(cc3C)C)C)cccc4)c1cccc2)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: 12.941 ± 0.0007 Å
• b: 12.5206 ± 0.0008 Å
• c: 16.3057 ± 0.001 Å
• α: 90°
• β: 106.164 ± 0.0016°
• γ: 90°
• Cell volume: 2537.6 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 2.014
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No