Information card for entry 4038655

Structure parameters

• Formula: C48 H44 O4 S2
• Calculated formula: C48 H44 O4 S2
• Title of publication: Late-stage Modification of Electronic Properties of Antiaromatic and Diradicaloid Indeno[1,2-b]fluorene Analogues via Sulfur Oxidation.
• Authors of publication: Dressler, Justin; Barker, Joshua E.; Karas, Lucas J.; Hashimoto, Hannah; Kishi, Ryohei; Zakharov, Lev N.; MacMillan, Samantha N.; Gómez-García, Carlos J; Nakano, Masayoshi; Wu, Judy I.; Haley, Michael M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 13.0977 ± 0.0014 Å
• b: 15.0775 ± 0.0016 Å
• c: 15.4634 ± 0.0015 Å
• α: 115.901 ± 0.003°
• β: 94.74 ± 0.003°
• γ: 112.307 ± 0.003°
• Cell volume: 2425.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1466
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2035
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No