Information card for entry 7131138

Structure parameters

• Chemical name: 3ha
• Formula: C28 H17 F3 O3 S2
• Calculated formula: C28 H17 F3 O3 S2
• SMILES: [s+]1c2c(c(c3c4c(c5c(c13)cccc5)cccc4)c1ccccc1)cccc2.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Rapid access to polycyclic thiopyrylium compounds from unfunctionalized aromatics by thia-APEX reaction.
• Authors of publication: Kawahara, Kou P.; Ito, Hideto; Itami, Kenichiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 9
• Pages of publication: 1157 - 1160
• a: 10.126 ± 0.0007 Å
• b: 29.3015 ± 0.0015 Å
• c: 8.1823 ± 0.0005 Å
• α: 90°
• β: 112.755 ± 0.008°
• γ: 90°
• Cell volume: 2238.8 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No