Information card for entry 4035122

Structure parameters

• Formula: C21 H16 F3 O5 S
• Calculated formula: C21 H16 F3 O5 S
• Title of publication: Regioselective Synthesis of Unsymmetric Tetra- and Pentasubstituted Pyrenes with a Strategy for Primary C-Alkylation at the 2-Position.
• Authors of publication: Dmytrejchuk, Ana M.; Jackson, Sydney N.; Meudom, Rolande; Gorden, John D.; Merner, Bradley L.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10660 - 10667
• a: 8.7597 ± 0.0005 Å
• b: 10.678 ± 0.0006 Å
• c: 11.1484 ± 0.0007 Å
• α: 94.022 ± 0.002°
• β: 98.197 ± 0.002°
• γ: 113.638 ± 0.002°
• Cell volume: 936.16 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180.45 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: 0.0895
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2095
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0486
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No