Information card for entry 7122372

Structure parameters

• Formula: C27 H18 F3 N O4 S
• Calculated formula: C27 H18 F3 N O4 S
• Title of publication: A new class of N-doped ionic PAHs via intramolecular [4+2]-cycloaddition between arylpyridines and alkynes.
• Authors of publication: Mule, Ravindra D.; Shaikh, Aslam C.; Gade, Amol B.; Patil, Nitin T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 84
• Pages of publication: 11909 - 11912
• a: 8.9248 ± 0.0005 Å
• b: 11.0144 ± 0.0006 Å
• c: 12.8073 ± 0.0007 Å
• α: 107.95 ± 0.005°
• β: 91.426 ± 0.004°
• γ: 100.556 ± 0.004°
• Cell volume: 1172.96 ± 0.12 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: 0.1411
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.2859
• Weighted residual factors for all reflections included in the refinement: 0.3199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No