Information card for entry 4038654

Structure parameters

• Formula: C56 H52 N2 O4 S2
• Calculated formula: C56 H52 N2 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: 7.6244 ± 0.0001 Å
• b: 10.3907 ± 0.0002 Å
• c: 15.0797 ± 0.0003 Å
• α: 92.525 ± 0.002°
• β: 97.786 ± 0.002°
• γ: 98.462 ± 0.002°
• Cell volume: 1168.26 ± 0.04 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No