Information card for entry 4133600

Structure parameters

• Formula: C42 H34
• Calculated formula: C42 H34
• SMILES: c1(c2c3ccccc3ccc2c2c3ccc4ccccc4c3c(c12)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: 8.1411 ± 0.00015 Å
• b: 25.1404 ± 0.0005 Å
• c: 14.1594 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2898.01 ± 0.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 2
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No