Information card for entry 4034214

Structure parameters

• Formula: C26 H14 Cl F3 N O4 S
• Calculated formula: C26 H14 Cl F3 N O4 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.ClC1=CC2(C(c3ccccc3)=C3[n+]4c(c5ccccc35)cccc24)C=CC1=O
• 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: 8.4075 ± 0.0007 Å
• b: 8.928 ± 0.0008 Å
• c: 16.9361 ± 0.0014 Å
• α: 75.688 ± 0.007°
• β: 85.72 ± 0.007°
• γ: 69.64 ± 0.008°
• Cell volume: 1154.76 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.784
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No