Information card for entry 4133599

Structure parameters

• Formula: C44 H40 Cl4
• Calculated formula: C44 H40 Cl4
• SMILES: ClCCl.ClCCl.[C@H]1(c2c3ccccc3ccc2C2=C1[C@@H](c1c2ccc2ccccc12)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClCCl.ClCCl.[C@@H]1(c2c3ccccc3ccc2C2=C1[C@H](c1c2ccc2ccccc12)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Enhancement of Antiaromatic Character via Additional Benzoannulation into Dibenzo[ a, f]pentalene: Syntheses and Properties of Benzo[ a]naphtho[2,1- f]pentalene and Dinaphtho[2,1- a, f]pentalene.
• Authors of publication: Konishi, Akihito; Okada, Yui; Kishi, Ryohei; Nakano, Masayoshi; Yasuda, Makoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 1
• Pages of publication: 560 - 571
• a: 9.1358 ± 0.0002 Å
• b: 12.4711 ± 0.0003 Å
• c: 16.4639 ± 0.0004 Å
• α: 104.008 ± 0.0014°
• β: 92.5124 ± 0.0014°
• γ: 98.3058 ± 0.0014°
• Cell volume: 1794.84 ± 0.07 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143 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 significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No