Information card for entry 4515234

Structure parameters

• Formula: C26 H21 F3 N4 O3 S
• Calculated formula: C26 H21 F3 N4 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.n12c3[n+](c(c4ccccc4)c(c4ccccc4)c1cnc2C)cccc3.N#CC
• Title of publication: Leveraging Metallotropism-Enabled Substrate Activation in Cobalt-Catalyzed Annulation Chemistry: Protic NHC Template Is the Key
• Authors of publication: Dutta, Champak; Rana, Samim Sohel; Choudhury, Joyanta
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 10674
• a: 14.118 ± 0.0012 Å
• b: 8.4571 ± 0.0007 Å
• c: 21.1896 ± 0.0018 Å
• α: 90°
• β: 106.515 ± 0.003°
• γ: 90°
• Cell volume: 2425.6 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 6
• 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: 0.2011
• Residual factor for significantly intense reflections: 0.1016
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No