Information card for entry 4345410

Structure parameters

• Formula: C40 H28 F6 N2 O6 S3
• Calculated formula: C40 H28 F6 N2 O6 S3
• SMILES: s1c(c2ccc([n+]3ccccc3)cc2)c(c(c1c1ccc([n+]2ccccc2)cc1)c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Diverse Reactions of Thiophenes, Selenophenes, and Tellurophenes with Strongly Oxidizing I(III) PhI(L)2 Reagents.
• Authors of publication: Egalahewa, Sathsara; Albayer, Mohammad; Aprile, Antonino; Dutton, Jason L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 1282 - 1288
• a: 8.481 ± 0.0006 Å
• b: 10.4383 ± 0.0008 Å
• c: 20.7225 ± 0.0009 Å
• α: 95.76 ± 0.005°
• β: 99.148 ± 0.005°
• γ: 90.39 ± 0.006°
• Cell volume: 1801.5 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1433
• Residual factor for significantly intense reflections: 0.1329
• Weighted residual factors for significantly intense reflections: 0.3511
• Weighted residual factors for all reflections included in the refinement: 0.3575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No