Information card for entry 4034213

Structure parameters

• Formula: C26 H16 F3 N O4 S
• Calculated formula: C26 H16 F3 N O4 S
• SMILES: S(=O)(=O)(C(F)(F)F)[O-].C1=CC(=O)C=CC21c1cccc3c4c(/C([n+]13)=C2\c1ccccc1)cccc4
• Title of publication: External Oxidant-Dependent Reactivity Switch in Copper-Mediated Intramolecular Carboamination of Alkynes: Access to a Different Class of Fluorescent Ionic Nitrogen-Doped Polycyclic Aromatic Hydrocarbons.
• Authors of publication: Shaikh, Aslam C.; Banerjee, Somsuvra; Mule, Ravindra D.; Bera, Saibal; Patil, Nitin T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4120 - 4130
• a: 8.0811 ± 0.0005 Å
• b: 8.9936 ± 0.0005 Å
• c: 16.6202 ± 0.0011 Å
• α: 94.273 ± 0.005°
• β: 97.317 ± 0.005°
• γ: 110.25 ± 0.005°
• Cell volume: 1114.87 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.086422
• Residual factor for significantly intense reflections: 0.062539
• Weighted residual factors for all reflections included in the refinement: 0.220207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.30437
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No