Information card for entry 4515232

Structure parameters

• Formula: C23 H16 F3 N3 O3 S
• Calculated formula: C23 H16 F3 N3 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.n12c(c(c3ccccc3)c3[n+](c2cccc1)cnc3)c1ccccc1
• 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: 7.941 ± 0.0004 Å
• b: 9.4593 ± 0.0005 Å
• c: 15.292 ± 0.0007 Å
• α: 76.521 ± 0.002°
• β: 86.356 ± 0.002°
• γ: 65.536 ± 0.002°
• Cell volume: 1016.05 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0935
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No