Information card for entry 4038653

Structure parameters

• Formula: C54 H48 Cl6 N2 O4 S2
• Calculated formula: C53 H47 Cl3 N2 O4 S2
• SMILES: S1(=O)(=O)N=C2C(=C(c3c2cc2c(c3)cc3c(C(=C4C3=NS(=O)(=O)c3c4cccc3)c3c(cc(cc3C)C(C)(C)C)C)c2)c2c(cc(cc2C)C(C)(C)C)C)c2c1cccc2.C(Cl)(Cl)Cl
• 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: 11.949 ± 0.003 Å
• b: 25.877 ± 0.006 Å
• c: 16.528 ± 0.005 Å
• α: 90°
• β: 98.21 ± 0.02°
• γ: 90°
• Cell volume: 5058 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No