Information card for entry 4133598

Structure parameters

• Formula: C41 H40 O S
• Calculated formula: C41 H40 O S
• 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: 8.16835 ± 0.00013 Å
• b: 12.1102 ± 0.0002 Å
• c: 32.7192 ± 0.0006 Å
• α: 90°
• β: 91.3026 ± 0.0016°
• γ: 90°
• Cell volume: 3235.76 ± 0.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2168
• Weighted residual factors for all reflections included in the refinement: 0.219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No