Information card for entry 7122373

Structure parameters

• Formula: C31 H21 F3 N3 O3 S
• Calculated formula: C31 H20 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: 9.0551 ± 0.0003 Å
• b: 29.5519 ± 0.0009 Å
• c: 20.7844 ± 0.0006 Å
• α: 90°
• β: 99.425 ± 0.003°
• γ: 90°
• Cell volume: 5486.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.201
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No