Information card for entry 4034738

Structure parameters

• Formula: C32 H15 Cl3 F6 O10 S4
• Calculated formula: C32 H15 Cl3 F6 O10 S4
• SMILES: ClC(Cl)Cl.S1(=O)(=O)C2=C(C3(c4ccccc24)c2ccccc2C2=C3c3ccc(OS(=O)(=O)C(F)(F)F)cc3S2(=O)=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc12
• Title of publication: [1]Benzothiophene-Fused Chiral Spiro Polycyclic Aromatic Compounds: Optical Resolution, Functionalization, and Optical Properties.
• Authors of publication: Takase, Ko; Noguchi, Keiichi; Nakano, Koji
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 24
• Pages of publication: 15057 - 15065
• a: 8.41559 ± 0.00015 Å
• b: 20.3317 ± 0.0004 Å
• c: 21.2577 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3637.26 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1105
• 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: No
• Has Fobs: No